For BMRB entry 18234: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 124.943 -3.553 RESID 3 (D): H 8.589 8.589 8.508 0.081 RESID 4 (K): N 122.470 122.470 126.710 -4.240 RESID 4 (K): H 8.529 8.529 8.025 0.504 RESID 5 (E): N 119.020 119.020 121.422 -2.402 RESID 5 (E): H 8.702 8.702 8.163 0.539 RESID 6 (L): N 124.230 124.230 121.082 3.148 RESID 6 (L): H 7.530 7.530 7.683 -0.152 RESID 7 (K): N 126.090 126.090 118.945 7.145 RESID 7 (K): H 8.486 8.486 6.917 1.569 RESID 8 (F): N 128.540 128.540 117.683 10.857 RESID 8 (F): H 9.206 9.206 7.480 1.726 RESID 9 (L): N 121.920 121.920 121.853 0.067 RESID 9 (L): H 8.827 8.827 7.369 1.458 RESID 10 (V): N 127.280 127.280 119.355 7.925 RESID 10 (V): H 8.983 8.983 8.676 0.307 RESID 11 (V): N 127.250 127.250 118.435 8.815 RESID 11 (V): H 9.251 9.251 8.416 0.835 RESID 12 (D): N 123.770 123.770 123.849 -0.079 RESID 12 (D): H 8.144 8.144 7.674 0.470 RESID 13 (D): N 124.940 124.940 118.683 6.257 RESID 13 (D): H 9.709 9.709 8.607 1.102 RESID 15 (S): N 126.800 126.800 115.358 11.442 RESID 15 (S): H 9.493 9.493 8.083 1.410 RESID 16 (T): N 116.700 116.700 114.006 2.694 RESID 16 (T): H 7.372 7.372 8.902 -1.530 RESID 17 (M): N 119.000 119.000 118.166 0.834 RESID 17 (M): H 6.326 6.326 7.919 -1.593 RESID 18 (R): N 116.670 116.670 119.984 -3.314 RESID 18 (R): H 7.515 7.515 7.805 -0.290 RESID 19 (R): N 116.980 116.980 119.470 -2.490 RESID 19 (R): H 7.638 7.638 8.643 -1.005 RESID 20 (I): N 120.790 120.790 118.781 2.009 RESID 20 (I): H 7.789 7.789 8.327 -0.538 RESID 21 (V): N 119.340 119.340 120.163 -0.823 RESID 21 (V): H 8.389 8.389 8.106 0.283 RESID 22 (R): N 119.430 119.430 119.332 0.098 RESID 22 (R): H 8.622 8.622 8.101 0.521 RESID 24 (L): N 123.390 123.390 120.562 2.828 RESID 24 (L): H 8.490 8.490 8.002 0.488 RESID 26 (K): N 120.620 120.620 120.114 0.506 RESID 26 (K): H 7.932 7.932 7.965 -0.033 RESID 27 (E): N 122.290 122.290 118.904 3.386 RESID 27 (E): H 7.985 7.985 8.471 -0.486 RESID 28 (L): N 117.210 117.210 117.142 0.068 RESID 28 (L): H 7.431 7.431 8.162 -0.731 RESID 29 (G): N 128.170 128.170 104.358 23.812 RESID 29 (G): H 7.735 7.735 7.649 0.086 RESID 30 (F): N 121.140 121.140 120.168 0.972 RESID 30 (F): H 8.188 8.188 7.433 0.755 RESID 31 (N): N 118.220 118.220 122.962 -4.742 RESID 31 (N): H 8.305 8.305 8.610 -0.305 RESID 33 (V): N 122.030 122.030 114.896 7.134 RESID 33 (V): H 7.522 7.522 8.724 -1.202 RESID 34 (E): N 126.880 126.880 119.514 7.366 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 126.165 -5.665 RESID 36 (A): H 8.878 8.878 8.081 0.797 RESID 37 (E): N 117.420 117.420 127.605 -10.185 RESID 37 (E): H 9.476 9.476 8.920 0.556 RESID 38 (D): N 131.500 131.500 117.433 14.067 RESID 38 (D): H 7.450 7.450 8.101 -0.651 RESID 39 (G): N 124.390 124.390 107.818 16.572 RESID 39 (G): H 8.148 8.148 7.785 0.363 RESID 40 (V): N 122.620 122.620 120.077 2.543 RESID 40 (V): H 7.962 7.962 8.121 -0.159 RESID 41 (D): N 121.110 121.110 118.852 2.258 RESID 41 (D): H 8.518 8.518 8.324 0.194 RESID 42 (A): N 116.970 116.970 123.512 -6.542 RESID 42 (A): H 8.337 8.337 7.365 0.972 RESID 43 (L): N 118.280 118.280 120.045 -1.765 RESID 43 (L): H 8.121 8.121 7.509 0.612 RESID 46 (L): N 118.530 118.530 120.569 -2.039 RESID 46 (L): H 8.748 8.748 8.087 0.661 RESID 47 (Q): N 116.820 116.820 118.631 -1.811 RESID 47 (Q): H 7.865 7.865 8.070 -0.205 RESID 48 (A): N 120.460 120.460 122.714 -2.254 RESID 48 (A): H 7.611 7.611 8.260 -0.649 RESID 49 (G): N 126.280 126.280 108.634 17.646 RESID 49 (G): H 7.574 7.574 8.176 -0.602 RESID 50 (G): N 125.810 125.810 110.772 15.038 RESID 50 (G): H 8.367 8.367 8.481 -0.114 RESID 51 (Y): N 118.740 118.740 120.962 -2.222 RESID 51 (Y): H 8.126 8.126 8.251 -0.125 RESID 52 (G): N 128.900 128.900 105.811 23.089 RESID 52 (G): H 9.556 9.556 7.826 1.730 RESID 53 (F): N 121.380 121.380 120.372 1.008 RESID 53 (F): H 7.527 7.527 7.736 -0.209 RESID 54 (V): N 127.150 127.150 121.091 6.059 RESID 54 (V): H 8.246 8.246 7.866 0.380 RESID 55 (I): N 128.130 128.130 118.599 9.531 RESID 55 (I): H 9.235 9.235 8.139 1.096 RESID 56 (S): N 118.200 118.200 120.147 -1.947 RESID 56 (S): H 8.678 8.678 7.857 0.821 RESID 57 (D): N 127.290 127.290 117.201 10.089 RESID 57 (D): H 8.412 8.412 7.087 1.325 RESID 59 (N): N 116.980 116.980 120.630 -3.650 RESID 59 (N): H 8.716 8.716 8.374 0.342 RESID 62 (N): N 112.140 112.140 118.859 -6.719 RESID 62 (N): H 8.598 8.598 7.772 0.826 RESID 63 (M): N 122.950 122.950 119.589 3.361 RESID 63 (M): H 9.192 9.192 8.590 0.602 RESID 64 (D): N 126.540 126.540 119.189 7.351 RESID 64 (D): H 8.518 8.518 8.357 0.161 RESID 66 (L): N 121.870 121.870 122.249 -0.379 RESID 66 (L): H 7.733 7.733 8.518 -0.785 RESID 67 (E): N 119.470 119.470 124.447 -4.977 RESID 67 (E): H 8.085 8.085 8.200 -0.115 RESID 68 (L): N 123.910 123.910 118.695 5.215 RESID 68 (L): H 8.299 8.299 8.020 0.279 RESID 69 (L): N 120.640 120.640 121.047 -0.407 RESID 69 (L): H 8.249 8.249 7.676 0.573 RESID 70 (K): N 116.080 116.080 120.240 -4.160 RESID 70 (K): H 8.400 8.400 8.535 -0.135 RESID 71 (T): N 117.490 117.490 114.108 3.382 RESID 71 (T): H 8.028 8.028 7.757 0.271 RESID 72 (I): N 123.640 123.640 120.626 3.014 RESID 72 (I): H 8.459 8.459 7.501 0.958 RESID 73 (R): N 113.350 113.350 118.800 -5.450 RESID 73 (R): H 8.112 8.112 8.356 -0.244 RESID 74 (A): N 118.900 118.900 122.503 -3.603 RESID 74 (A): H 7.286 7.286 8.236 -0.950 RESID 75 (D): N 121.870 121.870 120.595 1.275 RESID 75 (D): H 7.399 7.399 7.809 -0.410 RESID 76 (G): N 112.230 112.230 106.746 5.484 RESID 76 (G): H 8.728 8.728 8.214 0.514 RESID 77 (A): N 121.970 121.970 119.495 2.475 RESID 77 (A): H 8.558 8.558 7.805 0.753 RESID 78 (M): N 116.180 116.180 117.340 -1.160 RESID 78 (M): H 8.477 8.477 8.076 0.401 RESID 79 (S): N 112.910 112.910 113.955 -1.045 RESID 79 (S): H 7.436 7.436 7.466 -0.030 RESID 80 (A): N 123.080 123.080 121.771 1.309 RESID 80 (A): H 8.246 8.246 8.044 0.202 RESID 81 (L): N 124.130 124.130 120.477 3.653 RESID 81 (L): H 7.816 7.816 7.386 0.430 RESID 83 (V): N 118.860 118.860 123.992 -5.132 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.480 14.970 RESID 84 (L): H 9.135 9.135 7.927 1.208 RESID 85 (M): N 124.080 124.080 113.606 10.474 RESID 85 (M): H 7.855 7.855 8.545 -0.690 RESID 86 (V): N 124.810 124.810 122.650 2.160 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.520 2.040 RESID 87 (T): H 8.715 8.715 8.637 0.078 RESID 88 (A): N 125.460 125.460 122.455 3.005 RESID 88 (A): H 8.807 8.807 7.725 1.082 RESID 90 (A): N 129.990 129.990 123.949 6.041 RESID 90 (A): H 9.090 9.090 7.752 1.338 RESID 91 (K): N 121.030 121.030 118.974 2.056 RESID 91 (K): H 7.197 7.197 7.981 -0.784 RESID 93 (E): N 116.280 116.280 119.460 -3.180 RESID 93 (E): H 9.648 9.648 8.392 1.256 RESID 94 (N): N 117.030 117.030 120.822 -3.792 RESID 94 (N): H 7.116 7.116 8.385 -1.269 RESID 95 (I): N 121.110 121.110 122.405 -1.295 RESID 95 (I): H 7.546 7.546 8.146 -0.600 RESID 96 (I): N 117.160 117.160 120.367 -3.207 RESID 96 (I): H 8.172 8.172 8.126 0.046 RESID 97 (A): N 120.060 120.060 122.316 -2.256 RESID 97 (A): H 7.541 7.541 8.014 -0.473 RESID 98 (A): N 119.150 119.150 122.985 -3.835 RESID 98 (A): H 8.524 8.524 8.263 0.261 RESID 100 (Q): N 118.210 118.210 119.246 -1.036 RESID 100 (Q): H 8.974 8.974 7.673 1.301 RESID 101 (A): N 117.990 117.990 122.151 -4.161 RESID 101 (A): H 7.624 7.624 7.862 -0.238 RESID 103 (A): N 123.640 123.640 120.639 3.001 RESID 103 (A): H 8.726 8.726 8.147 0.579 RESID 104 (S): N 115.000 115.000 115.228 -0.228 RESID 104 (S): H 9.114 9.114 7.574 1.540 RESID 105 (G): N 125.250 125.250 107.281 17.969 RESID 105 (G): H 7.442 7.442 7.656 -0.214 RESID 106 (Y): N 118.860 118.860 118.329 0.531 RESID 106 (Y): H 8.524 8.524 8.071 0.453 RESID 108 (V): N 127.360 127.360 116.975 10.385 RESID 108 (V): H 8.089 8.089 8.023 0.066 RESID 109 (K): N 123.480 123.480 119.986 3.494 RESID 109 (K): H 8.376 8.376 7.669 0.707 RESID 112 (T): N 130.470 130.470 113.490 16.980 RESID 112 (T): H 7.916 7.916 8.291 -0.375 RESID 113 (A): N 122.650 122.650 129.487 -6.837 RESID 113 (A): H 9.188 9.188 8.758 0.430 RESID 114 (A): N 118.690 118.690 121.427 -2.737 RESID 114 (A): H 8.212 8.212 8.225 -0.013 RESID 116 (L): N 121.770 121.770 125.132 -3.362 RESID 116 (L): H 8.235 8.235 7.954 0.281 RESID 117 (E): N 119.060 119.060 118.778 0.282 RESID 117 (E): H 8.857 8.857 8.172 0.685 RESID 118 (E): N 117.750 117.750 121.479 -3.729 RESID 118 (E): H 7.670 7.670 8.403 -0.733 RESID 120 (L): N 118.400 118.400 120.771 -2.371 RESID 120 (L): H 8.543 8.543 7.939 0.604 RESID 121 (N): N 115.130 115.130 118.589 -3.459 RESID 121 (N): H 8.605 8.605 8.007 0.598 RESID 122 (K): N 119.730 119.730 120.558 -0.828 RESID 122 (K): H 7.585 7.585 7.914 -0.329 RESID 123 (I): N 120.980 120.980 117.712 3.268 RESID 123 (I): H 7.385 7.385 8.146 -0.761 RESID 124 (F): N 117.660 117.660 117.046 0.614 RESID 124 (F): H 9.111 9.111 8.191 0.920 RESID 125 (E): N 119.190 119.190 120.157 -0.967 RESID 125 (E): H 8.330 8.330 7.856 0.474 RESID 126 (K): N 121.310 121.310 121.043 0.267 RESID 126 (K): H 8.317 8.317 8.088 0.229 RESID 128 (G): N 110.530 110.530 106.629 3.901 RESID 128 (G): H 7.966 7.966 7.748 0.218 RESID 129 (M): N 124.430 124.430 118.195 6.235 RESID 129 (M): H 8.432 8.432 8.200 0.232 N HA C CA CB H RESID 4 (K): -4.240 ----- ----- ----- ----- 0.504 RESID 5 (E): -2.402 ----- ----- ----- ----- 0.539 RESID 6 (L): 3.148 ----- ----- ----- ----- -0.152 RESID 7 (K): 7.145 ----- ----- ----- ----- 1.569 RESID 8 (F): 10.857 ----- ----- ----- ----- 1.726 RESID 9 (L): 0.067 ----- ----- ----- ----- 1.458 RESID 10 (V): 7.925 ----- ----- ----- ----- 0.307 RESID 11 (V): 8.815 ----- ----- ----- ----- 0.835 RESID 12 (D): -0.079 ----- ----- ----- ----- 0.470 RESID 13 (D): 6.257 ----- ----- ----- ----- 1.102 RESID 15 (S): 11.442 ----- ----- ----- ----- 1.410 RESID 16 (T): 2.694 ----- ----- ----- ----- -1.530 RESID 17 (M): 0.834 ----- ----- ----- ----- -1.593 RESID 18 (R): -3.314 ----- ----- ----- ----- -0.290 RESID 19 (R): -2.490 ----- ----- ----- ----- -1.005 RESID 20 (I): 2.009 ----- ----- ----- ----- -0.538 RESID 21 (V): -0.823 ----- ----- ----- ----- 0.283 RESID 22 (R): 0.098 ----- ----- ----- ----- 0.521 RESID 24 (L): 2.828 ----- ----- ----- ----- 0.488 RESID 26 (K): 0.506 ----- ----- ----- ----- -0.033 RESID 27 (E): 3.386 ----- ----- ----- ----- -0.486 RESID 28 (L): 0.068 ----- ----- ----- ----- -0.731 RESID 29 (G): 23.812 ----- ----- ----- ----- 0.086 RESID 30 (F): 0.972 ----- ----- ----- ----- 0.755 RESID 31 (N): -4.742 ----- ----- ----- ----- -0.305 RESID 33 (V): 7.134 ----- ----- ----- ----- -1.202 RESID 34 (E): 7.366 ----- ----- ----- ----- 1.395 RESID 36 (A): -5.665 ----- ----- ----- ----- 0.797 RESID 37 (E): -10.185 ----- ----- ----- ----- 0.556 RESID 38 (D): 14.067 ----- ----- ----- ----- -0.651 RESID 39 (G): 16.572 ----- ----- ----- ----- 0.363 RESID 40 (V): 2.543 ----- ----- ----- ----- -0.159 RESID 41 (D): 2.258 ----- ----- ----- ----- 0.194 RESID 42 (A): -6.542 ----- ----- ----- ----- 0.972 RESID 43 (L): -1.765 ----- ----- ----- ----- 0.612 RESID 46 (L): -2.039 ----- ----- ----- ----- 0.661 RESID 47 (Q): -1.811 ----- ----- ----- ----- -0.205 RESID 48 (A): -2.254 ----- ----- ----- ----- -0.649 RESID 49 (G): 17.646 ----- ----- ----- ----- -0.602 RESID 50 (G): 15.038 ----- ----- ----- ----- -0.114 RESID 51 (Y): -2.222 ----- ----- ----- ----- -0.125 RESID 52 (G): 23.089 ----- ----- ----- ----- 1.730 RESID 53 (F): 1.008 ----- ----- ----- ----- -0.209 RESID 54 (V): 6.059 ----- ----- ----- ----- 0.380 RESID 55 (I): 9.531 ----- ----- ----- ----- 1.096 RESID 56 (S): -1.947 ----- ----- ----- ----- 0.821 RESID 57 (D): 10.089 ----- ----- ----- ----- 1.325 RESID 59 (N): -3.650 ----- ----- ----- ----- 0.342 RESID 62 (N): -6.719 ----- ----- ----- ----- 0.826 RESID 63 (M): 3.361 ----- ----- ----- ----- 0.602 RESID 64 (D): 7.351 ----- ----- ----- ----- 0.161 RESID 66 (L): -0.379 ----- ----- ----- ----- -0.785 RESID 67 (E): -4.977 ----- ----- ----- ----- -0.115 RESID 68 (L): 5.215 ----- ----- ----- ----- 0.279 RESID 69 (L): -0.407 ----- ----- ----- ----- 0.573 RESID 70 (K): -4.160 ----- ----- ----- ----- -0.135 RESID 71 (T): 3.382 ----- ----- ----- ----- 0.271 RESID 72 (I): 3.014 ----- ----- ----- ----- 0.958 RESID 73 (R): -5.450 ----- ----- ----- ----- -0.244 RESID 74 (A): -3.603 ----- ----- ----- ----- -0.950 RESID 75 (D): 1.275 ----- ----- ----- ----- -0.410 RESID 76 (G): 5.484 ----- ----- ----- ----- 0.514 RESID 77 (A): 2.475 ----- ----- ----- ----- 0.753 RESID 78 (M): -1.160 ----- ----- ----- ----- 0.401 RESID 79 (S): -1.045 ----- ----- ----- ----- -0.030 RESID 80 (A): 1.309 ----- ----- ----- ----- 0.202 RESID 81 (L): 3.653 ----- ----- ----- ----- 0.430 RESID 83 (V): -5.132 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.970 ----- ----- ----- ----- 1.208 RESID 85 (M): 10.474 ----- ----- ----- ----- -0.690 RESID 86 (V): 2.160 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.040 ----- ----- ----- ----- 0.078 RESID 88 (A): 3.005 ----- ----- ----- ----- 1.082 RESID 90 (A): 6.041 ----- ----- ----- ----- 1.338 RESID 91 (K): 2.056 ----- ----- ----- ----- -0.784 RESID 93 (E): -3.180 ----- ----- ----- ----- 1.256 RESID 94 (N): -3.792 ----- ----- ----- ----- -1.269 RESID 95 (I): -1.295 ----- ----- ----- ----- -0.600 RESID 96 (I): -3.207 ----- ----- ----- ----- 0.046 RESID 97 (A): -2.256 ----- ----- ----- ----- -0.473 RESID 98 (A): -3.835 ----- ----- ----- ----- 0.261 RESID 100 (Q): -1.036 ----- ----- ----- ----- 1.301 RESID 101 (A): -4.161 ----- ----- ----- ----- -0.238 RESID 103 (A): 3.001 ----- ----- ----- ----- 0.579 RESID 104 (S): -0.228 ----- ----- ----- ----- 1.540 RESID 105 (G): 17.969 ----- ----- ----- ----- -0.214 RESID 106 (Y): 0.531 ----- ----- ----- ----- 0.453 RESID 108 (V): 10.385 ----- ----- ----- ----- 0.066 RESID 109 (K): 3.494 ----- ----- ----- ----- 0.707 RESID 112 (T): 16.980 ----- ----- ----- ----- -0.375 RESID 113 (A): -6.837 ----- ----- ----- ----- 0.430 RESID 114 (A): -2.737 ----- ----- ----- ----- -0.013 RESID 116 (L): -3.362 ----- ----- ----- ----- 0.281 RESID 117 (E): 0.282 ----- ----- ----- ----- 0.685 RESID 118 (E): -3.729 ----- ----- ----- ----- -0.733 RESID 120 (L): -2.371 ----- ----- ----- ----- 0.604 RESID 121 (N): -3.459 ----- ----- ----- ----- 0.598 RESID 122 (K): -0.828 ----- ----- ----- ----- -0.329 RESID 123 (I): 3.268 ----- ----- ----- ----- -0.761 RESID 124 (F): 0.614 ----- ----- ----- ----- 0.920 RESID 125 (E): -0.967 ----- ----- ----- ----- 0.474 RESID 126 (K): 0.267 ----- ----- ----- ----- 0.229 RESID 128 (G): 3.901 ----- ----- ----- ----- 0.218 RESID 129 (M): 6.235 ----- ----- ----- ----- 0.232 DATA CS_STAT_INFO N RMS: 6.879 ppm Count: 105 Average Difference: -2.185 +/- 6.554 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 105 Average Difference: -0.237 +/- 0.737 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 120.882 0.508 RESID 3 (D): H 8.589 8.589 8.703 -0.114 RESID 4 (K): N 122.470 122.470 119.254 3.216 RESID 4 (K): H 8.529 8.529 8.174 0.355 RESID 5 (E): N 119.020 119.020 118.557 0.463 RESID 5 (E): H 8.702 8.702 8.026 0.676 RESID 6 (L): N 124.230 124.230 120.484 3.746 RESID 6 (L): H 7.530 7.530 6.576 0.954 RESID 7 (K): N 126.090 126.090 123.984 2.106 RESID 7 (K): H 8.486 8.486 8.456 0.030 RESID 8 (F): N 128.540 128.540 112.385 16.155 RESID 8 (F): H 9.206 9.206 6.706 2.500 RESID 9 (L): N 121.920 121.920 123.157 -1.237 RESID 9 (L): H 8.827 8.827 8.719 0.108 RESID 10 (V): N 127.280 127.280 119.046 8.234 RESID 10 (V): H 8.983 8.983 8.621 0.362 RESID 11 (V): N 127.250 127.250 118.948 8.302 RESID 11 (V): H 9.251 9.251 8.295 0.956 RESID 12 (D): N 123.770 123.770 123.745 0.025 RESID 12 (D): H 8.144 8.144 7.661 0.483 RESID 13 (D): N 124.940 124.940 118.792 6.148 RESID 13 (D): H 9.709 9.709 8.889 0.820 RESID 15 (S): N 126.800 126.800 115.260 11.540 RESID 15 (S): H 9.493 9.493 7.939 1.554 RESID 16 (T): N 116.700 116.700 113.817 2.883 RESID 16 (T): H 7.372 7.372 8.610 -1.238 RESID 17 (M): N 119.000 119.000 118.071 0.929 RESID 17 (M): H 6.326 6.326 7.833 -1.507 RESID 18 (R): N 116.670 116.670 119.922 -3.252 RESID 18 (R): H 7.515 7.515 7.743 -0.228 RESID 19 (R): N 116.980 116.980 119.419 -2.439 RESID 19 (R): H 7.638 7.638 8.566 -0.928 RESID 20 (I): N 120.790 120.790 118.733 2.057 RESID 20 (I): H 7.789 7.789 8.259 -0.470 RESID 21 (V): N 119.340 119.340 120.122 -0.782 RESID 21 (V): H 8.389 8.389 8.066 0.323 RESID 22 (R): N 119.430 119.430 119.302 0.128 RESID 22 (R): H 8.622 8.622 8.073 0.549 RESID 24 (L): N 123.390 123.390 120.556 2.834 RESID 24 (L): H 8.490 8.490 7.980 0.510 RESID 26 (K): N 120.620 120.620 120.092 0.528 RESID 26 (K): H 7.932 7.932 7.951 -0.019 RESID 27 (E): N 122.290 122.290 118.890 3.400 RESID 27 (E): H 7.985 7.985 8.461 -0.476 RESID 28 (L): N 117.210 117.210 117.159 0.051 RESID 28 (L): H 7.431 7.431 8.152 -0.721 RESID 29 (G): N 128.170 128.170 104.342 23.828 RESID 29 (G): H 7.735 7.735 7.642 0.093 RESID 30 (F): N 121.140 121.140 120.130 1.010 RESID 30 (F): H 8.188 8.188 7.427 0.761 RESID 31 (N): N 118.220 118.220 122.944 -4.724 RESID 31 (N): H 8.305 8.305 8.603 -0.298 RESID 33 (V): N 122.030 122.030 114.892 7.138 RESID 33 (V): H 7.522 7.522 8.720 -1.198 RESID 34 (E): N 126.880 126.880 119.513 7.367 RESID 34 (E): H 9.124 9.124 7.728 1.396 RESID 36 (A): N 120.500 120.500 126.088 -5.588 RESID 36 (A): H 8.878 8.878 8.073 0.805 RESID 37 (E): N 117.420 117.420 127.602 -10.182 RESID 37 (E): H 9.476 9.476 8.915 0.561 RESID 38 (D): N 131.500 131.500 117.617 13.883 RESID 38 (D): H 7.450 7.450 8.225 -0.775 RESID 39 (G): N 124.390 124.390 108.204 16.186 RESID 39 (G): H 8.148 8.148 7.754 0.394 RESID 40 (V): N 122.620 122.620 119.631 2.989 RESID 40 (V): H 7.962 7.962 8.022 -0.060 RESID 41 (D): N 121.110 121.110 118.647 2.463 RESID 41 (D): H 8.518 8.518 8.331 0.187 RESID 42 (A): N 116.970 116.970 122.403 -5.433 RESID 42 (A): H 8.337 8.337 7.341 0.996 RESID 43 (L): N 118.280 118.280 120.038 -1.758 RESID 43 (L): H 8.121 8.121 7.497 0.624 RESID 46 (L): N 118.530 118.530 120.380 -1.850 RESID 46 (L): H 8.748 8.748 8.098 0.650 RESID 47 (Q): N 116.820 116.820 118.626 -1.806 RESID 47 (Q): H 7.865 7.865 8.057 -0.192 RESID 48 (A): N 120.460 120.460 122.716 -2.256 RESID 48 (A): H 7.611 7.611 8.255 -0.644 RESID 49 (G): N 126.280 126.280 108.629 17.651 RESID 49 (G): H 7.574 7.574 8.172 -0.598 RESID 50 (G): N 125.810 125.810 110.782 15.028 RESID 50 (G): H 8.367 8.367 8.474 -0.107 RESID 51 (Y): N 118.740 118.740 121.027 -2.287 RESID 51 (Y): H 8.126 8.126 8.278 -0.152 RESID 52 (G): N 128.900 128.900 105.870 23.030 RESID 52 (G): H 9.556 9.556 7.887 1.669 RESID 53 (F): N 121.380 121.380 120.577 0.803 RESID 53 (F): H 7.527 7.527 7.937 -0.410 RESID 54 (V): N 127.150 127.150 121.343 5.807 RESID 54 (V): H 8.246 8.246 8.137 0.109 RESID 55 (I): N 128.130 128.130 118.678 9.452 RESID 55 (I): H 9.235 9.235 8.187 1.048 RESID 56 (S): N 118.200 118.200 119.403 -1.203 RESID 56 (S): H 8.678 8.678 7.782 0.896 RESID 57 (D): N 127.290 127.290 116.855 10.435 RESID 57 (D): H 8.412 8.412 7.037 1.375 RESID 59 (N): N 116.980 116.980 119.980 -3.000 RESID 59 (N): H 8.716 8.716 8.195 0.521 RESID 62 (N): N 112.140 112.140 118.864 -6.724 RESID 62 (N): H 8.598 8.598 7.757 0.841 RESID 63 (M): N 122.950 122.950 119.866 3.084 RESID 63 (M): H 9.192 9.192 8.568 0.624 RESID 64 (D): N 126.540 126.540 118.949 7.591 RESID 64 (D): H 8.518 8.518 8.360 0.158 RESID 66 (L): N 121.870 121.870 122.630 -0.760 RESID 66 (L): H 7.733 7.733 8.434 -0.701 RESID 67 (E): N 119.470 119.470 124.453 -4.983 RESID 67 (E): H 8.085 8.085 8.201 -0.116 RESID 68 (L): N 123.910 123.910 118.932 4.978 RESID 68 (L): H 8.299 8.299 8.026 0.273 RESID 69 (L): N 120.640 120.640 121.047 -0.407 RESID 69 (L): H 8.249 8.249 7.670 0.579 RESID 70 (K): N 116.080 116.080 120.243 -4.163 RESID 70 (K): H 8.400 8.400 8.527 -0.127 RESID 71 (T): N 117.490 117.490 114.167 3.323 RESID 71 (T): H 8.028 8.028 7.766 0.262 RESID 72 (I): N 123.640 123.640 120.613 3.027 RESID 72 (I): H 8.459 8.459 7.473 0.986 RESID 73 (R): N 113.350 113.350 118.787 -5.437 RESID 73 (R): H 8.112 8.112 8.351 -0.239 RESID 74 (A): N 118.900 118.900 122.510 -3.610 RESID 74 (A): H 7.286 7.286 8.235 -0.949 RESID 75 (D): N 121.870 121.870 120.588 1.282 RESID 75 (D): H 7.399 7.399 7.808 -0.409 RESID 76 (G): N 112.230 112.230 106.745 5.485 RESID 76 (G): H 8.728 8.728 8.215 0.513 RESID 77 (A): N 121.970 121.970 119.478 2.492 RESID 77 (A): H 8.558 8.558 7.804 0.754 RESID 78 (M): N 116.180 116.180 117.355 -1.175 RESID 78 (M): H 8.477 8.477 8.072 0.405 RESID 79 (S): N 112.910 112.910 113.949 -1.039 RESID 79 (S): H 7.436 7.436 7.463 -0.027 RESID 80 (A): N 123.080 123.080 121.766 1.314 RESID 80 (A): H 8.246 8.246 8.042 0.204 RESID 81 (L): N 124.130 124.130 120.486 3.644 RESID 81 (L): H 7.816 7.816 7.383 0.433 RESID 83 (V): N 118.860 118.860 123.962 -5.102 RESID 83 (V): H 7.731 7.731 8.565 -0.834 RESID 84 (L): N 130.450 130.450 115.463 14.987 RESID 84 (L): H 9.135 9.135 7.925 1.210 RESID 85 (M): N 124.080 124.080 113.585 10.495 RESID 85 (M): H 7.855 7.855 8.544 -0.689 RESID 86 (V): N 124.810 124.810 122.639 2.171 RESID 86 (V): H 9.198 9.198 7.632 1.566 RESID 87 (T): N 116.560 116.560 114.530 2.030 RESID 87 (T): H 8.715 8.715 8.635 0.080 RESID 88 (A): N 125.460 125.460 122.459 3.001 RESID 88 (A): H 8.807 8.807 7.722 1.085 RESID 90 (A): N 129.990 129.990 123.945 6.045 RESID 90 (A): H 9.090 9.090 7.748 1.342 RESID 91 (K): N 121.030 121.030 118.961 2.069 RESID 91 (K): H 7.197 7.197 7.975 -0.778 RESID 93 (E): N 116.280 116.280 119.460 -3.180 RESID 93 (E): H 9.648 9.648 8.383 1.265 RESID 94 (N): N 117.030 117.030 120.805 -3.775 RESID 94 (N): H 7.116 7.116 8.376 -1.260 RESID 95 (I): N 121.110 121.110 122.389 -1.279 RESID 95 (I): H 7.546 7.546 8.133 -0.587 RESID 96 (I): N 117.160 117.160 120.351 -3.191 RESID 96 (I): H 8.172 8.172 8.109 0.063 RESID 97 (A): N 120.060 120.060 122.304 -2.244 RESID 97 (A): H 7.541 7.541 8.002 -0.461 RESID 98 (A): N 119.150 119.150 122.959 -3.809 RESID 98 (A): H 8.524 8.524 8.242 0.282 RESID 100 (Q): N 118.210 118.210 119.239 -1.029 RESID 100 (Q): H 8.974 8.974 7.654 1.320 RESID 101 (A): N 117.990 117.990 122.131 -4.141 RESID 101 (A): H 7.624 7.624 7.830 -0.206 RESID 103 (A): N 123.640 123.640 120.599 3.041 RESID 103 (A): H 8.726 8.726 8.112 0.614 RESID 104 (S): N 115.000 115.000 115.223 -0.223 RESID 104 (S): H 9.114 9.114 7.557 1.557 RESID 105 (G): N 125.250 125.250 107.294 17.956 RESID 105 (G): H 7.442 7.442 7.631 -0.189 RESID 106 (Y): N 118.860 118.860 118.325 0.535 RESID 106 (Y): H 8.524 8.524 8.041 0.483 RESID 108 (V): N 127.360 127.360 117.061 10.299 RESID 108 (V): H 8.089 8.089 8.112 -0.023 RESID 109 (K): N 123.480 123.480 120.069 3.411 RESID 109 (K): H 8.376 8.376 7.763 0.613 RESID 112 (T): N 130.470 130.470 113.504 16.966 RESID 112 (T): H 7.916 7.916 8.304 -0.388 RESID 113 (A): N 122.650 122.650 129.506 -6.856 RESID 113 (A): H 9.188 9.188 8.773 0.415 RESID 114 (A): N 118.690 118.690 121.426 -2.736 RESID 114 (A): H 8.212 8.212 8.232 -0.020 RESID 116 (L): N 121.770 121.770 124.737 -2.967 RESID 116 (L): H 8.235 8.235 7.946 0.289 RESID 117 (E): N 119.060 119.060 118.784 0.276 RESID 117 (E): H 8.857 8.857 8.175 0.682 RESID 118 (E): N 117.750 117.750 121.491 -3.741 RESID 118 (E): H 7.670 7.670 8.403 -0.733 RESID 120 (L): N 118.400 118.400 120.764 -2.364 RESID 120 (L): H 8.543 8.543 7.938 0.605 RESID 121 (N): N 115.130 115.130 118.583 -3.453 RESID 121 (N): H 8.605 8.605 8.007 0.598 RESID 122 (K): N 119.730 119.730 120.568 -0.838 RESID 122 (K): H 7.585 7.585 7.918 -0.333 RESID 123 (I): N 120.980 120.980 117.712 3.268 RESID 123 (I): H 7.385 7.385 8.151 -0.766 RESID 124 (F): N 117.660 117.660 117.046 0.614 RESID 124 (F): H 9.111 9.111 8.185 0.926 RESID 125 (E): N 119.190 119.190 120.152 -0.962 RESID 125 (E): H 8.330 8.330 7.852 0.478 RESID 126 (K): N 121.310 121.310 121.030 0.280 RESID 126 (K): H 8.317 8.317 8.084 0.233 RESID 128 (G): N 110.530 110.530 106.626 3.904 RESID 128 (G): H 7.966 7.966 7.742 0.224 RESID 129 (M): N 124.430 124.430 118.076 6.354 RESID 129 (M): H 8.432 8.432 8.165 0.267 N HA C CA CB H RESID 4 (K): 3.216 ----- ----- ----- ----- 0.355 RESID 5 (E): 0.463 ----- ----- ----- ----- 0.676 RESID 6 (L): 3.746 ----- ----- ----- ----- 0.954 RESID 7 (K): 2.106 ----- ----- ----- ----- 0.030 RESID 8 (F): 16.155 ----- ----- ----- ----- 2.500 RESID 9 (L): -1.237 ----- ----- ----- ----- 0.108 RESID 10 (V): 8.234 ----- ----- ----- ----- 0.362 RESID 11 (V): 8.302 ----- ----- ----- ----- 0.956 RESID 12 (D): 0.025 ----- ----- ----- ----- 0.483 RESID 13 (D): 6.148 ----- ----- ----- ----- 0.820 RESID 15 (S): 11.540 ----- ----- ----- ----- 1.554 RESID 16 (T): 2.883 ----- ----- ----- ----- -1.238 RESID 17 (M): 0.929 ----- ----- ----- ----- -1.507 RESID 18 (R): -3.252 ----- ----- ----- ----- -0.228 RESID 19 (R): -2.439 ----- ----- ----- ----- -0.928 RESID 20 (I): 2.057 ----- ----- ----- ----- -0.470 RESID 21 (V): -0.782 ----- ----- ----- ----- 0.323 RESID 22 (R): 0.128 ----- ----- ----- ----- 0.549 RESID 24 (L): 2.834 ----- ----- ----- ----- 0.510 RESID 26 (K): 0.528 ----- ----- ----- ----- -0.019 RESID 27 (E): 3.400 ----- ----- ----- ----- -0.476 RESID 28 (L): 0.051 ----- ----- ----- ----- -0.721 RESID 29 (G): 23.828 ----- ----- ----- ----- 0.093 RESID 30 (F): 1.010 ----- ----- ----- ----- 0.761 RESID 31 (N): -4.724 ----- ----- ----- ----- -0.298 RESID 33 (V): 7.138 ----- ----- ----- ----- -1.198 RESID 34 (E): 7.367 ----- ----- ----- ----- 1.396 RESID 36 (A): -5.588 ----- ----- ----- ----- 0.805 RESID 37 (E): -10.182 ----- ----- ----- ----- 0.561 RESID 38 (D): 13.883 ----- ----- ----- ----- -0.775 RESID 39 (G): 16.186 ----- ----- ----- ----- 0.394 RESID 40 (V): 2.989 ----- ----- ----- ----- -0.060 RESID 41 (D): 2.463 ----- ----- ----- ----- 0.187 RESID 42 (A): -5.433 ----- ----- ----- ----- 0.996 RESID 43 (L): -1.758 ----- ----- ----- ----- 0.624 RESID 46 (L): -1.850 ----- ----- ----- ----- 0.650 RESID 47 (Q): -1.806 ----- ----- ----- ----- -0.192 RESID 48 (A): -2.256 ----- ----- ----- ----- -0.644 RESID 49 (G): 17.651 ----- ----- ----- ----- -0.598 RESID 50 (G): 15.028 ----- ----- ----- ----- -0.107 RESID 51 (Y): -2.287 ----- ----- ----- ----- -0.152 RESID 52 (G): 23.030 ----- ----- ----- ----- 1.669 RESID 53 (F): 0.803 ----- ----- ----- ----- -0.410 RESID 54 (V): 5.807 ----- ----- ----- ----- 0.109 RESID 55 (I): 9.452 ----- ----- ----- ----- 1.048 RESID 56 (S): -1.203 ----- ----- ----- ----- 0.896 RESID 57 (D): 10.435 ----- ----- ----- ----- 1.375 RESID 59 (N): -3.000 ----- ----- ----- ----- 0.521 RESID 62 (N): -6.724 ----- ----- ----- ----- 0.841 RESID 63 (M): 3.084 ----- ----- ----- ----- 0.624 RESID 64 (D): 7.591 ----- ----- ----- ----- 0.158 RESID 66 (L): -0.760 ----- ----- ----- ----- -0.701 RESID 67 (E): -4.983 ----- ----- ----- ----- -0.116 RESID 68 (L): 4.978 ----- ----- ----- ----- 0.273 RESID 69 (L): -0.407 ----- ----- ----- ----- 0.579 RESID 70 (K): -4.163 ----- ----- ----- ----- -0.127 RESID 71 (T): 3.323 ----- ----- ----- ----- 0.262 RESID 72 (I): 3.027 ----- ----- ----- ----- 0.986 RESID 73 (R): -5.437 ----- ----- ----- ----- -0.239 RESID 74 (A): -3.610 ----- ----- ----- ----- -0.949 RESID 75 (D): 1.282 ----- ----- ----- ----- -0.409 RESID 76 (G): 5.485 ----- ----- ----- ----- 0.513 RESID 77 (A): 2.492 ----- ----- ----- ----- 0.754 RESID 78 (M): -1.175 ----- ----- ----- ----- 0.405 RESID 79 (S): -1.039 ----- ----- ----- ----- -0.027 RESID 80 (A): 1.314 ----- ----- ----- ----- 0.204 RESID 81 (L): 3.644 ----- ----- ----- ----- 0.433 RESID 83 (V): -5.102 ----- ----- ----- ----- -0.834 RESID 84 (L): 14.987 ----- ----- ----- ----- 1.210 RESID 85 (M): 10.495 ----- ----- ----- ----- -0.689 RESID 86 (V): 2.171 ----- ----- ----- ----- 1.566 RESID 87 (T): 2.030 ----- ----- ----- ----- 0.080 RESID 88 (A): 3.001 ----- ----- ----- ----- 1.085 RESID 90 (A): 6.045 ----- ----- ----- ----- 1.342 RESID 91 (K): 2.069 ----- ----- ----- ----- -0.778 RESID 93 (E): -3.180 ----- ----- ----- ----- 1.265 RESID 94 (N): -3.775 ----- ----- ----- ----- -1.260 RESID 95 (I): -1.279 ----- ----- ----- ----- -0.587 RESID 96 (I): -3.191 ----- ----- ----- ----- 0.063 RESID 97 (A): -2.244 ----- ----- ----- ----- -0.461 RESID 98 (A): -3.809 ----- ----- ----- ----- 0.282 RESID 100 (Q): -1.029 ----- ----- ----- ----- 1.320 RESID 101 (A): -4.141 ----- ----- ----- ----- -0.206 RESID 103 (A): 3.041 ----- ----- ----- ----- 0.614 RESID 104 (S): -0.223 ----- ----- ----- ----- 1.557 RESID 105 (G): 17.956 ----- ----- ----- ----- -0.189 RESID 106 (Y): 0.535 ----- ----- ----- ----- 0.483 RESID 108 (V): 10.299 ----- ----- ----- ----- -0.023 RESID 109 (K): 3.411 ----- ----- ----- ----- 0.613 RESID 112 (T): 16.966 ----- ----- ----- ----- -0.388 RESID 113 (A): -6.856 ----- ----- ----- ----- 0.415 RESID 114 (A): -2.736 ----- ----- ----- ----- -0.020 RESID 116 (L): -2.967 ----- ----- ----- ----- 0.289 RESID 117 (E): 0.276 ----- ----- ----- ----- 0.682 RESID 118 (E): -3.741 ----- ----- ----- ----- -0.733 RESID 120 (L): -2.364 ----- ----- ----- ----- 0.605 RESID 121 (N): -3.453 ----- ----- ----- ----- 0.598 RESID 122 (K): -0.838 ----- ----- ----- ----- -0.333 RESID 123 (I): 3.268 ----- ----- ----- ----- -0.766 RESID 124 (F): 0.614 ----- ----- ----- ----- 0.926 RESID 125 (E): -0.962 ----- ----- ----- ----- 0.478 RESID 126 (K): 0.280 ----- ----- ----- ----- 0.233 RESID 128 (G): 3.904 ----- ----- ----- ----- 0.224 RESID 129 (M): 6.354 ----- ----- ----- ----- 0.267 DATA CS_STAT_INFO N RMS: 6.903 ppm Count: 105 Average Difference: -2.345 +/- 6.524 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.764 ppm Count: 105 Average Difference: -0.234 +/- 0.731 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 119.194 2.196 RESID 3 (D): H 8.589 8.589 7.972 0.617 RESID 4 (K): N 122.470 122.470 122.281 0.189 RESID 4 (K): H 8.529 8.529 8.133 0.396 RESID 5 (E): N 119.020 119.020 117.733 1.287 RESID 5 (E): H 8.702 8.702 7.834 0.868 RESID 6 (L): N 124.230 124.230 119.013 5.217 RESID 6 (L): H 7.530 7.530 7.036 0.494 RESID 7 (K): N 126.090 126.090 124.380 1.710 RESID 7 (K): H 8.486 8.486 8.485 0.001 RESID 8 (F): N 128.540 128.540 115.287 13.253 RESID 8 (F): H 9.206 9.206 7.348 1.858 RESID 9 (L): N 121.920 121.920 122.541 -0.621 RESID 9 (L): H 8.827 8.827 8.419 0.408 RESID 10 (V): N 127.280 127.280 119.294 7.986 RESID 10 (V): H 8.983 8.983 8.650 0.333 RESID 11 (V): N 127.250 127.250 118.795 8.455 RESID 11 (V): H 9.251 9.251 8.423 0.828 RESID 12 (D): N 123.770 123.770 123.996 -0.226 RESID 12 (D): H 8.144 8.144 7.665 0.479 RESID 13 (D): N 124.940 124.940 118.640 6.300 RESID 13 (D): H 9.709 9.709 8.920 0.789 RESID 15 (S): N 126.800 126.800 115.557 11.243 RESID 15 (S): H 9.493 9.493 8.087 1.406 RESID 16 (T): N 116.700 116.700 114.326 2.374 RESID 16 (T): H 7.372 7.372 8.591 -1.219 RESID 17 (M): N 119.000 119.000 118.109 0.891 RESID 17 (M): H 6.326 6.326 7.870 -1.544 RESID 18 (R): N 116.670 116.670 119.938 -3.268 RESID 18 (R): H 7.515 7.515 7.764 -0.249 RESID 19 (R): N 116.980 116.980 119.444 -2.464 RESID 19 (R): H 7.638 7.638 8.591 -0.953 RESID 20 (I): N 120.790 120.790 118.752 2.038 RESID 20 (I): H 7.789 7.789 8.278 -0.489 RESID 21 (V): N 119.340 119.340 120.119 -0.779 RESID 21 (V): H 8.389 8.389 8.079 0.310 RESID 22 (R): N 119.430 119.430 119.319 0.111 RESID 22 (R): H 8.622 8.622 8.087 0.535 RESID 24 (L): N 123.390 123.390 120.559 2.831 RESID 24 (L): H 8.490 8.490 7.990 0.500 RESID 26 (K): N 120.620 120.620 120.099 0.521 RESID 26 (K): H 7.932 7.932 7.959 -0.027 RESID 27 (E): N 122.290 122.290 119.042 3.248 RESID 27 (E): H 7.985 7.985 8.449 -0.464 RESID 28 (L): N 117.210 117.210 117.131 0.079 RESID 28 (L): H 7.431 7.431 8.156 -0.725 RESID 29 (G): N 128.170 128.170 104.351 23.819 RESID 29 (G): H 7.735 7.735 7.645 0.090 RESID 30 (F): N 121.140 121.140 119.919 1.221 RESID 30 (F): H 8.188 8.188 7.404 0.784 RESID 31 (N): N 118.220 118.220 122.956 -4.736 RESID 31 (N): H 8.305 8.305 8.605 -0.300 RESID 33 (V): N 122.030 122.030 114.872 7.158 RESID 33 (V): H 7.522 7.522 8.721 -1.199 RESID 34 (E): N 126.880 126.880 119.524 7.356 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 126.490 -5.990 RESID 36 (A): H 8.878 8.878 8.087 0.791 RESID 37 (E): N 117.420 117.420 127.601 -10.181 RESID 37 (E): H 9.476 9.476 8.920 0.556 RESID 38 (D): N 131.500 131.500 117.613 13.887 RESID 38 (D): H 7.450 7.450 8.207 -0.757 RESID 39 (G): N 124.390 124.390 108.101 16.289 RESID 39 (G): H 8.148 8.148 7.759 0.389 RESID 40 (V): N 122.620 122.620 119.709 2.911 RESID 40 (V): H 7.962 7.962 8.043 -0.081 RESID 41 (D): N 121.110 121.110 118.662 2.448 RESID 41 (D): H 8.518 8.518 8.324 0.194 RESID 42 (A): N 116.970 116.970 122.395 -5.425 RESID 42 (A): H 8.337 8.337 7.339 0.998 RESID 43 (L): N 118.280 118.280 120.046 -1.766 RESID 43 (L): H 8.121 8.121 7.503 0.618 RESID 46 (L): N 118.530 118.530 120.298 -1.768 RESID 46 (L): H 8.748 8.748 8.049 0.699 RESID 47 (Q): N 116.820 116.820 118.636 -1.816 RESID 47 (Q): H 7.865 7.865 8.072 -0.207 RESID 48 (A): N 120.460 120.460 122.735 -2.275 RESID 48 (A): H 7.611 7.611 8.268 -0.657 RESID 49 (G): N 126.280 126.280 108.656 17.624 RESID 49 (G): H 7.574 7.574 8.193 -0.619 RESID 50 (G): N 125.810 125.810 110.981 14.829 RESID 50 (G): H 8.367 8.367 8.503 -0.136 RESID 51 (Y): N 118.740 118.740 121.044 -2.304 RESID 51 (Y): H 8.126 8.126 8.310 -0.184 RESID 52 (G): N 128.900 128.900 105.873 23.027 RESID 52 (G): H 9.556 9.556 7.891 1.665 RESID 53 (F): N 121.380 121.380 120.465 0.915 RESID 53 (F): H 7.527 7.527 7.907 -0.380 RESID 54 (V): N 127.150 127.150 121.277 5.873 RESID 54 (V): H 8.246 8.246 8.122 0.124 RESID 55 (I): N 128.130 128.130 118.670 9.460 RESID 55 (I): H 9.235 9.235 8.160 1.075 RESID 56 (S): N 118.200 118.200 119.874 -1.674 RESID 56 (S): H 8.678 8.678 7.797 0.881 RESID 57 (D): N 127.290 127.290 115.056 12.234 RESID 57 (D): H 8.412 8.412 6.890 1.522 RESID 59 (N): N 116.980 116.980 120.114 -3.134 RESID 59 (N): H 8.716 8.716 8.303 0.413 RESID 62 (N): N 112.140 112.140 118.807 -6.667 RESID 62 (N): H 8.598 8.598 7.802 0.796 RESID 63 (M): N 122.950 122.950 119.983 2.967 RESID 63 (M): H 9.192 9.192 8.535 0.657 RESID 64 (D): N 126.540 126.540 119.455 7.085 RESID 64 (D): H 8.518 8.518 8.259 0.259 RESID 66 (L): N 121.870 121.870 122.091 -0.221 RESID 66 (L): H 7.733 7.733 8.521 -0.788 RESID 67 (E): N 119.470 119.470 124.457 -4.987 RESID 67 (E): H 8.085 8.085 8.208 -0.123 RESID 68 (L): N 123.910 123.910 118.940 4.970 RESID 68 (L): H 8.299 8.299 8.031 0.268 RESID 69 (L): N 120.640 120.640 121.054 -0.414 RESID 69 (L): H 8.249 8.249 7.673 0.576 RESID 70 (K): N 116.080 116.080 120.336 -4.256 RESID 70 (K): H 8.400 8.400 8.525 -0.125 RESID 71 (T): N 117.490 117.490 113.874 3.616 RESID 71 (T): H 8.028 8.028 7.731 0.297 RESID 72 (I): N 123.640 123.640 120.502 3.138 RESID 72 (I): H 8.459 8.459 7.521 0.938 RESID 73 (R): N 113.350 113.350 118.799 -5.449 RESID 73 (R): H 8.112 8.112 8.356 -0.244 RESID 74 (A): N 118.900 118.900 122.498 -3.598 RESID 74 (A): H 7.286 7.286 8.240 -0.954 RESID 75 (D): N 121.870 121.870 120.587 1.283 RESID 75 (D): H 7.399 7.399 7.808 -0.409 RESID 76 (G): N 112.230 112.230 106.752 5.478 RESID 76 (G): H 8.728 8.728 8.219 0.509 RESID 77 (A): N 121.970 121.970 119.482 2.488 RESID 77 (A): H 8.558 8.558 7.805 0.753 RESID 78 (M): N 116.180 116.180 117.349 -1.169 RESID 78 (M): H 8.477 8.477 8.075 0.402 RESID 79 (S): N 112.910 112.910 113.957 -1.047 RESID 79 (S): H 7.436 7.436 7.466 -0.030 RESID 80 (A): N 123.080 123.080 121.778 1.302 RESID 80 (A): H 8.246 8.246 8.044 0.202 RESID 81 (L): N 124.130 124.130 120.460 3.670 RESID 81 (L): H 7.816 7.816 7.385 0.431 RESID 83 (V): N 118.860 118.860 123.999 -5.139 RESID 83 (V): H 7.731 7.731 8.566 -0.835 RESID 84 (L): N 130.450 130.450 115.517 14.933 RESID 84 (L): H 9.135 9.135 7.926 1.209 RESID 85 (M): N 124.080 124.080 113.615 10.465 RESID 85 (M): H 7.855 7.855 8.544 -0.689 RESID 86 (V): N 124.810 124.810 122.645 2.165 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.508 2.052 RESID 87 (T): H 8.715 8.715 8.634 0.081 RESID 88 (A): N 125.460 125.460 122.464 2.996 RESID 88 (A): H 8.807 8.807 7.725 1.082 RESID 90 (A): N 129.990 129.990 123.949 6.041 RESID 90 (A): H 9.090 9.090 7.751 1.339 RESID 91 (K): N 121.030 121.030 118.963 2.067 RESID 91 (K): H 7.197 7.197 7.974 -0.777 RESID 93 (E): N 116.280 116.280 119.466 -3.186 RESID 93 (E): H 9.648 9.648 8.388 1.260 RESID 94 (N): N 117.030 117.030 120.803 -3.773 RESID 94 (N): H 7.116 7.116 8.382 -1.266 RESID 95 (I): N 121.110 121.110 122.379 -1.269 RESID 95 (I): H 7.546 7.546 8.135 -0.589 RESID 96 (I): N 117.160 117.160 120.360 -3.200 RESID 96 (I): H 8.172 8.172 8.115 0.057 RESID 97 (A): N 120.060 120.060 122.326 -2.266 RESID 97 (A): H 7.541 7.541 8.005 -0.464 RESID 98 (A): N 119.150 119.150 122.944 -3.794 RESID 98 (A): H 8.524 8.524 8.248 0.276 RESID 100 (Q): N 118.210 118.210 119.244 -1.034 RESID 100 (Q): H 8.974 8.974 7.661 1.313 RESID 101 (A): N 117.990 117.990 122.129 -4.139 RESID 101 (A): H 7.624 7.624 7.840 -0.216 RESID 103 (A): N 123.640 123.640 120.648 2.992 RESID 103 (A): H 8.726 8.726 8.148 0.578 RESID 104 (S): N 115.000 115.000 115.241 -0.241 RESID 104 (S): H 9.114 9.114 7.575 1.539 RESID 105 (G): N 125.250 125.250 107.277 17.973 RESID 105 (G): H 7.442 7.442 7.644 -0.202 RESID 106 (Y): N 118.860 118.860 118.377 0.483 RESID 106 (Y): H 8.524 8.524 8.147 0.377 RESID 108 (V): N 127.360 127.360 116.966 10.394 RESID 108 (V): H 8.089 8.089 8.008 0.081 RESID 109 (K): N 123.480 123.480 120.004 3.476 RESID 109 (K): H 8.376 8.376 7.690 0.686 RESID 112 (T): N 130.470 130.470 113.480 16.990 RESID 112 (T): H 7.916 7.916 8.291 -0.375 RESID 113 (A): N 122.650 122.650 129.498 -6.848 RESID 113 (A): H 9.188 9.188 8.763 0.425 RESID 114 (A): N 118.690 118.690 121.406 -2.716 RESID 114 (A): H 8.212 8.212 8.224 -0.012 RESID 116 (L): N 121.770 121.770 125.167 -3.397 RESID 116 (L): H 8.235 8.235 7.969 0.266 RESID 117 (E): N 119.060 119.060 118.769 0.291 RESID 117 (E): H 8.857 8.857 8.171 0.686 RESID 118 (E): N 117.750 117.750 121.489 -3.739 RESID 118 (E): H 7.670 7.670 8.403 -0.733 RESID 120 (L): N 118.400 118.400 120.761 -2.361 RESID 120 (L): H 8.543 8.543 7.938 0.605 RESID 121 (N): N 115.130 115.130 118.590 -3.460 RESID 121 (N): H 8.605 8.605 8.005 0.600 RESID 122 (K): N 119.730 119.730 120.561 -0.831 RESID 122 (K): H 7.585 7.585 7.915 -0.330 RESID 123 (I): N 120.980 120.980 117.709 3.271 RESID 123 (I): H 7.385 7.385 8.153 -0.768 RESID 124 (F): N 117.660 117.660 117.043 0.617 RESID 124 (F): H 9.111 9.111 8.184 0.927 RESID 125 (E): N 119.190 119.190 120.160 -0.970 RESID 125 (E): H 8.330 8.330 7.850 0.480 RESID 126 (K): N 121.310 121.310 121.028 0.282 RESID 126 (K): H 8.317 8.317 8.084 0.233 RESID 128 (G): N 110.530 110.530 106.631 3.899 RESID 128 (G): H 7.966 7.966 7.747 0.219 RESID 129 (M): N 124.430 124.430 118.173 6.257 RESID 129 (M): H 8.432 8.432 8.191 0.241 N HA C CA CB H RESID 4 (K): 0.189 ----- ----- ----- ----- 0.396 RESID 5 (E): 1.287 ----- ----- ----- ----- 0.868 RESID 6 (L): 5.217 ----- ----- ----- ----- 0.494 RESID 7 (K): 1.710 ----- ----- ----- ----- 0.001 RESID 8 (F): 13.253 ----- ----- ----- ----- 1.858 RESID 9 (L): -0.621 ----- ----- ----- ----- 0.408 RESID 10 (V): 7.986 ----- ----- ----- ----- 0.333 RESID 11 (V): 8.455 ----- ----- ----- ----- 0.828 RESID 12 (D): -0.226 ----- ----- ----- ----- 0.479 RESID 13 (D): 6.300 ----- ----- ----- ----- 0.789 RESID 15 (S): 11.243 ----- ----- ----- ----- 1.406 RESID 16 (T): 2.374 ----- ----- ----- ----- -1.219 RESID 17 (M): 0.891 ----- ----- ----- ----- -1.544 RESID 18 (R): -3.268 ----- ----- ----- ----- -0.249 RESID 19 (R): -2.464 ----- ----- ----- ----- -0.953 RESID 20 (I): 2.038 ----- ----- ----- ----- -0.489 RESID 21 (V): -0.779 ----- ----- ----- ----- 0.310 RESID 22 (R): 0.111 ----- ----- ----- ----- 0.535 RESID 24 (L): 2.831 ----- ----- ----- ----- 0.500 RESID 26 (K): 0.521 ----- ----- ----- ----- -0.027 RESID 27 (E): 3.248 ----- ----- ----- ----- -0.464 RESID 28 (L): 0.079 ----- ----- ----- ----- -0.725 RESID 29 (G): 23.819 ----- ----- ----- ----- 0.090 RESID 30 (F): 1.221 ----- ----- ----- ----- 0.784 RESID 31 (N): -4.736 ----- ----- ----- ----- -0.300 RESID 33 (V): 7.158 ----- ----- ----- ----- -1.199 RESID 34 (E): 7.356 ----- ----- ----- ----- 1.395 RESID 36 (A): -5.990 ----- ----- ----- ----- 0.791 RESID 37 (E): -10.181 ----- ----- ----- ----- 0.556 RESID 38 (D): 13.887 ----- ----- ----- ----- -0.757 RESID 39 (G): 16.289 ----- ----- ----- ----- 0.389 RESID 40 (V): 2.911 ----- ----- ----- ----- -0.081 RESID 41 (D): 2.448 ----- ----- ----- ----- 0.194 RESID 42 (A): -5.425 ----- ----- ----- ----- 0.998 RESID 43 (L): -1.766 ----- ----- ----- ----- 0.618 RESID 46 (L): -1.768 ----- ----- ----- ----- 0.699 RESID 47 (Q): -1.816 ----- ----- ----- ----- -0.207 RESID 48 (A): -2.275 ----- ----- ----- ----- -0.657 RESID 49 (G): 17.624 ----- ----- ----- ----- -0.619 RESID 50 (G): 14.829 ----- ----- ----- ----- -0.136 RESID 51 (Y): -2.304 ----- ----- ----- ----- -0.184 RESID 52 (G): 23.027 ----- ----- ----- ----- 1.665 RESID 53 (F): 0.915 ----- ----- ----- ----- -0.380 RESID 54 (V): 5.873 ----- ----- ----- ----- 0.124 RESID 55 (I): 9.460 ----- ----- ----- ----- 1.075 RESID 56 (S): -1.674 ----- ----- ----- ----- 0.881 RESID 57 (D): 12.234 ----- ----- ----- ----- 1.522 RESID 59 (N): -3.134 ----- ----- ----- ----- 0.413 RESID 62 (N): -6.667 ----- ----- ----- ----- 0.796 RESID 63 (M): 2.967 ----- ----- ----- ----- 0.657 RESID 64 (D): 7.085 ----- ----- ----- ----- 0.259 RESID 66 (L): -0.221 ----- ----- ----- ----- -0.788 RESID 67 (E): -4.987 ----- ----- ----- ----- -0.123 RESID 68 (L): 4.970 ----- ----- ----- ----- 0.268 RESID 69 (L): -0.414 ----- ----- ----- ----- 0.576 RESID 70 (K): -4.256 ----- ----- ----- ----- -0.125 RESID 71 (T): 3.616 ----- ----- ----- ----- 0.297 RESID 72 (I): 3.138 ----- ----- ----- ----- 0.938 RESID 73 (R): -5.449 ----- ----- ----- ----- -0.244 RESID 74 (A): -3.598 ----- ----- ----- ----- -0.954 RESID 75 (D): 1.283 ----- ----- ----- ----- -0.409 RESID 76 (G): 5.478 ----- ----- ----- ----- 0.509 RESID 77 (A): 2.488 ----- ----- ----- ----- 0.753 RESID 78 (M): -1.169 ----- ----- ----- ----- 0.402 RESID 79 (S): -1.047 ----- ----- ----- ----- -0.030 RESID 80 (A): 1.302 ----- ----- ----- ----- 0.202 RESID 81 (L): 3.670 ----- ----- ----- ----- 0.431 RESID 83 (V): -5.139 ----- ----- ----- ----- -0.835 RESID 84 (L): 14.933 ----- ----- ----- ----- 1.209 RESID 85 (M): 10.465 ----- ----- ----- ----- -0.689 RESID 86 (V): 2.165 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.052 ----- ----- ----- ----- 0.081 RESID 88 (A): 2.996 ----- ----- ----- ----- 1.082 RESID 90 (A): 6.041 ----- ----- ----- ----- 1.339 RESID 91 (K): 2.067 ----- ----- ----- ----- -0.777 RESID 93 (E): -3.186 ----- ----- ----- ----- 1.260 RESID 94 (N): -3.773 ----- ----- ----- ----- -1.266 RESID 95 (I): -1.269 ----- ----- ----- ----- -0.589 RESID 96 (I): -3.200 ----- ----- ----- ----- 0.057 RESID 97 (A): -2.266 ----- ----- ----- ----- -0.464 RESID 98 (A): -3.794 ----- ----- ----- ----- 0.276 RESID 100 (Q): -1.034 ----- ----- ----- ----- 1.313 RESID 101 (A): -4.139 ----- ----- ----- ----- -0.216 RESID 103 (A): 2.992 ----- ----- ----- ----- 0.578 RESID 104 (S): -0.241 ----- ----- ----- ----- 1.539 RESID 105 (G): 17.973 ----- ----- ----- ----- -0.202 RESID 106 (Y): 0.483 ----- ----- ----- ----- 0.377 RESID 108 (V): 10.394 ----- ----- ----- ----- 0.081 RESID 109 (K): 3.476 ----- ----- ----- ----- 0.686 RESID 112 (T): 16.990 ----- ----- ----- ----- -0.375 RESID 113 (A): -6.848 ----- ----- ----- ----- 0.425 RESID 114 (A): -2.716 ----- ----- ----- ----- -0.012 RESID 116 (L): -3.397 ----- ----- ----- ----- 0.266 RESID 117 (E): 0.291 ----- ----- ----- ----- 0.686 RESID 118 (E): -3.739 ----- ----- ----- ----- -0.733 RESID 120 (L): -2.361 ----- ----- ----- ----- 0.605 RESID 121 (N): -3.460 ----- ----- ----- ----- 0.600 RESID 122 (K): -0.831 ----- ----- ----- ----- -0.330 RESID 123 (I): 3.271 ----- ----- ----- ----- -0.768 RESID 124 (F): 0.617 ----- ----- ----- ----- 0.927 RESID 125 (E): -0.970 ----- ----- ----- ----- 0.480 RESID 126 (K): 0.282 ----- ----- ----- ----- 0.233 RESID 128 (G): 3.899 ----- ----- ----- ----- 0.219 RESID 129 (M): 6.257 ----- ----- ----- ----- 0.241 DATA CS_STAT_INFO N RMS: 6.871 ppm Count: 105 Average Difference: -2.324 +/- 6.497 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 105 Average Difference: -0.230 +/- 0.713 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 124.200 -2.810 RESID 3 (D): H 8.589 8.589 8.760 -0.171 RESID 4 (K): N 122.470 122.470 123.376 -0.906 RESID 4 (K): H 8.529 8.529 8.631 -0.102 RESID 5 (E): N 119.020 119.020 120.448 -1.428 RESID 5 (E): H 8.702 8.702 8.848 -0.146 RESID 6 (L): N 124.230 124.230 118.612 5.618 RESID 6 (L): H 7.530 7.530 7.703 -0.173 RESID 7 (K): N 126.090 126.090 121.289 4.801 RESID 7 (K): H 8.486 8.486 7.565 0.921 RESID 8 (F): N 128.540 128.540 115.046 13.494 RESID 8 (F): H 9.206 9.206 6.530 2.676 RESID 9 (L): N 121.920 121.920 121.830 0.090 RESID 9 (L): H 8.827 8.827 7.157 1.670 RESID 10 (V): N 127.280 127.280 119.059 8.221 RESID 10 (V): H 8.983 8.983 8.767 0.216 RESID 11 (V): N 127.250 127.250 119.449 7.801 RESID 11 (V): H 9.251 9.251 8.513 0.738 RESID 12 (D): N 123.770 123.770 125.102 -1.332 RESID 12 (D): H 8.144 8.144 7.789 0.355 RESID 13 (D): N 124.940 124.940 118.670 6.270 RESID 13 (D): H 9.709 9.709 8.962 0.747 RESID 15 (S): N 126.800 126.800 115.944 10.856 RESID 15 (S): H 9.493 9.493 8.036 1.457 RESID 16 (T): N 116.700 116.700 114.377 2.323 RESID 16 (T): H 7.372 7.372 8.526 -1.154 RESID 17 (M): N 119.000 119.000 118.065 0.935 RESID 17 (M): H 6.326 6.326 7.840 -1.514 RESID 18 (R): N 116.670 116.670 119.925 -3.255 RESID 18 (R): H 7.515 7.515 7.745 -0.230 RESID 19 (R): N 116.980 116.980 119.415 -2.435 RESID 19 (R): H 7.638 7.638 8.569 -0.931 RESID 20 (I): N 120.790 120.790 118.756 2.034 RESID 20 (I): H 7.789 7.789 8.266 -0.477 RESID 21 (V): N 119.340 119.340 120.118 -0.778 RESID 21 (V): H 8.389 8.389 8.068 0.321 RESID 22 (R): N 119.430 119.430 119.309 0.121 RESID 22 (R): H 8.622 8.622 8.077 0.545 RESID 24 (L): N 123.390 123.390 120.558 2.832 RESID 24 (L): H 8.490 8.490 7.984 0.506 RESID 26 (K): N 120.620 120.620 120.098 0.522 RESID 26 (K): H 7.932 7.932 7.953 -0.021 RESID 27 (E): N 122.290 122.290 118.896 3.394 RESID 27 (E): H 7.985 7.985 8.457 -0.472 RESID 28 (L): N 117.210 117.210 117.138 0.072 RESID 28 (L): H 7.431 7.431 8.159 -0.728 RESID 29 (G): N 128.170 128.170 104.355 23.815 RESID 29 (G): H 7.735 7.735 7.642 0.093 RESID 30 (F): N 121.140 121.140 120.130 1.010 RESID 30 (F): H 8.188 8.188 7.429 0.759 RESID 31 (N): N 118.220 118.220 122.909 -4.689 RESID 31 (N): H 8.305 8.305 8.605 -0.300 RESID 33 (V): N 122.030 122.030 114.889 7.141 RESID 33 (V): H 7.522 7.522 8.722 -1.200 RESID 34 (E): N 126.880 126.880 119.509 7.371 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 126.087 -5.587 RESID 36 (A): H 8.878 8.878 8.073 0.805 RESID 37 (E): N 117.420 117.420 127.592 -10.172 RESID 37 (E): H 9.476 9.476 8.916 0.560 RESID 38 (D): N 131.500 131.500 117.571 13.929 RESID 38 (D): H 7.450 7.450 8.236 -0.786 RESID 39 (G): N 124.390 124.390 108.209 16.181 RESID 39 (G): H 8.148 8.148 7.753 0.395 RESID 40 (V): N 122.620 122.620 119.734 2.886 RESID 40 (V): H 7.962 7.962 8.025 -0.063 RESID 41 (D): N 121.110 121.110 118.843 2.267 RESID 41 (D): H 8.518 8.518 8.339 0.179 RESID 42 (A): N 116.970 116.970 122.912 -5.942 RESID 42 (A): H 8.337 8.337 7.359 0.978 RESID 43 (L): N 118.280 118.280 120.018 -1.738 RESID 43 (L): H 8.121 8.121 7.501 0.620 RESID 46 (L): N 118.530 118.530 121.250 -2.720 RESID 46 (L): H 8.748 8.748 8.182 0.566 RESID 47 (Q): N 116.820 116.820 118.630 -1.810 RESID 47 (Q): H 7.865 7.865 8.059 -0.194 RESID 48 (A): N 120.460 120.460 122.736 -2.276 RESID 48 (A): H 7.611 7.611 8.263 -0.652 RESID 49 (G): N 126.280 126.280 108.647 17.633 RESID 49 (G): H 7.574 7.574 8.189 -0.615 RESID 50 (G): N 125.810 125.810 111.150 14.660 RESID 50 (G): H 8.367 8.367 8.503 -0.136 RESID 51 (Y): N 118.740 118.740 121.057 -2.317 RESID 51 (Y): H 8.126 8.126 8.312 -0.186 RESID 52 (G): N 128.900 128.900 105.915 22.985 RESID 52 (G): H 9.556 9.556 7.930 1.626 RESID 53 (F): N 121.380 121.380 120.641 0.739 RESID 53 (F): H 7.527 7.527 8.021 -0.494 RESID 54 (V): N 127.150 127.150 121.372 5.778 RESID 54 (V): H 8.246 8.246 8.175 0.071 RESID 55 (I): N 128.130 128.130 118.615 9.515 RESID 55 (I): H 9.235 9.235 8.184 1.051 RESID 56 (S): N 118.200 118.200 119.452 -1.252 RESID 56 (S): H 8.678 8.678 7.884 0.794 RESID 57 (D): N 127.290 127.290 117.692 9.598 RESID 57 (D): H 8.412 8.412 7.185 1.227 RESID 59 (N): N 116.980 116.980 119.609 -2.629 RESID 59 (N): H 8.716 8.716 8.061 0.655 RESID 62 (N): N 112.140 112.140 119.024 -6.884 RESID 62 (N): H 8.598 8.598 7.724 0.874 RESID 63 (M): N 122.950 122.950 119.855 3.095 RESID 63 (M): H 9.192 9.192 8.605 0.587 RESID 64 (D): N 126.540 126.540 119.474 7.066 RESID 64 (D): H 8.518 8.518 8.366 0.152 RESID 66 (L): N 121.870 121.870 123.006 -1.136 RESID 66 (L): H 7.733 7.733 8.391 -0.658 RESID 67 (E): N 119.470 119.470 124.460 -4.990 RESID 67 (E): H 8.085 8.085 8.208 -0.123 RESID 68 (L): N 123.910 123.910 118.956 4.954 RESID 68 (L): H 8.299 8.299 8.031 0.268 RESID 69 (L): N 120.640 120.640 121.044 -0.404 RESID 69 (L): H 8.249 8.249 7.673 0.576 RESID 70 (K): N 116.080 116.080 120.218 -4.138 RESID 70 (K): H 8.400 8.400 8.477 -0.077 RESID 71 (T): N 117.490 117.490 113.957 3.533 RESID 71 (T): H 8.028 8.028 7.703 0.325 RESID 72 (I): N 123.640 123.640 120.062 3.578 RESID 72 (I): H 8.459 8.459 7.505 0.954 RESID 73 (R): N 113.350 113.350 118.792 -5.442 RESID 73 (R): H 8.112 8.112 8.359 -0.247 RESID 74 (A): N 118.900 118.900 122.506 -3.606 RESID 74 (A): H 7.286 7.286 8.239 -0.953 RESID 75 (D): N 121.870 121.870 120.592 1.278 RESID 75 (D): H 7.399 7.399 7.808 -0.409 RESID 76 (G): N 112.230 112.230 106.754 5.476 RESID 76 (G): H 8.728 8.728 8.216 0.512 RESID 77 (A): N 121.970 121.970 119.498 2.472 RESID 77 (A): H 8.558 8.558 7.806 0.752 RESID 78 (M): N 116.180 116.180 117.343 -1.163 RESID 78 (M): H 8.477 8.477 8.078 0.399 RESID 79 (S): N 112.910 112.910 113.951 -1.041 RESID 79 (S): H 7.436 7.436 7.465 -0.029 RESID 80 (A): N 123.080 123.080 121.781 1.299 RESID 80 (A): H 8.246 8.246 8.046 0.200 RESID 81 (L): N 124.130 124.130 120.478 3.652 RESID 81 (L): H 7.816 7.816 7.387 0.429 RESID 83 (V): N 118.860 118.860 123.970 -5.110 RESID 83 (V): H 7.731 7.731 8.566 -0.835 RESID 84 (L): N 130.450 130.450 115.501 14.949 RESID 84 (L): H 9.135 9.135 7.926 1.209 RESID 85 (M): N 124.080 124.080 113.599 10.481 RESID 85 (M): H 7.855 7.855 8.544 -0.689 RESID 86 (V): N 124.810 124.810 122.649 2.161 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.516 2.044 RESID 87 (T): H 8.715 8.715 8.630 0.085 RESID 88 (A): N 125.460 125.460 122.459 3.001 RESID 88 (A): H 8.807 8.807 7.717 1.090 RESID 90 (A): N 129.990 129.990 123.953 6.037 RESID 90 (A): H 9.090 9.090 7.749 1.341 RESID 91 (K): N 121.030 121.030 118.963 2.067 RESID 91 (K): H 7.197 7.197 7.975 -0.778 RESID 93 (E): N 116.280 116.280 119.460 -3.180 RESID 93 (E): H 9.648 9.648 8.386 1.262 RESID 94 (N): N 117.030 117.030 120.803 -3.773 RESID 94 (N): H 7.116 7.116 8.376 -1.260 RESID 95 (I): N 121.110 121.110 122.385 -1.275 RESID 95 (I): H 7.546 7.546 8.132 -0.586 RESID 96 (I): N 117.160 117.160 120.353 -3.193 RESID 96 (I): H 8.172 8.172 8.110 0.062 RESID 97 (A): N 120.060 120.060 122.295 -2.235 RESID 97 (A): H 7.541 7.541 8.007 -0.466 RESID 98 (A): N 119.150 119.150 122.961 -3.811 RESID 98 (A): H 8.524 8.524 8.247 0.277 RESID 100 (Q): N 118.210 118.210 119.253 -1.043 RESID 100 (Q): H 8.974 8.974 7.661 1.313 RESID 101 (A): N 117.990 117.990 122.151 -4.161 RESID 101 (A): H 7.624 7.624 7.850 -0.226 RESID 103 (A): N 123.640 123.640 120.644 2.996 RESID 103 (A): H 8.726 8.726 8.147 0.579 RESID 104 (S): N 115.000 115.000 115.262 -0.262 RESID 104 (S): H 9.114 9.114 7.598 1.516 RESID 105 (G): N 125.250 125.250 107.382 17.868 RESID 105 (G): H 7.442 7.442 7.730 -0.288 RESID 106 (Y): N 118.860 118.860 118.371 0.489 RESID 106 (Y): H 8.524 8.524 8.119 0.405 RESID 108 (V): N 127.360 127.360 117.028 10.332 RESID 108 (V): H 8.089 8.089 8.085 0.004 RESID 109 (K): N 123.480 123.480 120.063 3.417 RESID 109 (K): H 8.376 8.376 7.756 0.620 RESID 112 (T): N 130.470 130.470 113.514 16.956 RESID 112 (T): H 7.916 7.916 8.312 -0.396 RESID 113 (A): N 122.650 122.650 129.504 -6.854 RESID 113 (A): H 9.188 9.188 8.774 0.414 RESID 114 (A): N 118.690 118.690 121.425 -2.735 RESID 114 (A): H 8.212 8.212 8.233 -0.021 RESID 116 (L): N 121.770 121.770 124.730 -2.960 RESID 116 (L): H 8.235 8.235 7.950 0.285 RESID 117 (E): N 119.060 119.060 118.776 0.284 RESID 117 (E): H 8.857 8.857 8.178 0.679 RESID 118 (E): N 117.750 117.750 121.484 -3.734 RESID 118 (E): H 7.670 7.670 8.404 -0.734 RESID 120 (L): N 118.400 118.400 120.766 -2.366 RESID 120 (L): H 8.543 8.543 7.938 0.605 RESID 121 (N): N 115.130 115.130 118.585 -3.455 RESID 121 (N): H 8.605 8.605 8.005 0.600 RESID 122 (K): N 119.730 119.730 120.562 -0.832 RESID 122 (K): H 7.585 7.585 7.915 -0.330 RESID 123 (I): N 120.980 120.980 117.712 3.268 RESID 123 (I): H 7.385 7.385 8.150 -0.765 RESID 124 (F): N 117.660 117.660 117.039 0.621 RESID 124 (F): H 9.111 9.111 8.186 0.925 RESID 125 (E): N 119.190 119.190 120.161 -0.971 RESID 125 (E): H 8.330 8.330 7.852 0.478 RESID 126 (K): N 121.310 121.310 121.037 0.273 RESID 126 (K): H 8.317 8.317 8.085 0.232 RESID 128 (G): N 110.530 110.530 106.626 3.904 RESID 128 (G): H 7.966 7.966 7.745 0.221 RESID 129 (M): N 124.430 124.430 117.860 6.570 RESID 129 (M): H 8.432 8.432 8.157 0.275 N HA C CA CB H RESID 4 (K): -0.906 ----- ----- ----- ----- -0.102 RESID 5 (E): -1.428 ----- ----- ----- ----- -0.146 RESID 6 (L): 5.618 ----- ----- ----- ----- -0.173 RESID 7 (K): 4.801 ----- ----- ----- ----- 0.921 RESID 8 (F): 13.494 ----- ----- ----- ----- 2.676 RESID 9 (L): 0.090 ----- ----- ----- ----- 1.670 RESID 10 (V): 8.221 ----- ----- ----- ----- 0.216 RESID 11 (V): 7.801 ----- ----- ----- ----- 0.738 RESID 12 (D): -1.332 ----- ----- ----- ----- 0.355 RESID 13 (D): 6.270 ----- ----- ----- ----- 0.747 RESID 15 (S): 10.856 ----- ----- ----- ----- 1.457 RESID 16 (T): 2.323 ----- ----- ----- ----- -1.154 RESID 17 (M): 0.935 ----- ----- ----- ----- -1.514 RESID 18 (R): -3.255 ----- ----- ----- ----- -0.230 RESID 19 (R): -2.435 ----- ----- ----- ----- -0.931 RESID 20 (I): 2.034 ----- ----- ----- ----- -0.477 RESID 21 (V): -0.778 ----- ----- ----- ----- 0.321 RESID 22 (R): 0.121 ----- ----- ----- ----- 0.545 RESID 24 (L): 2.832 ----- ----- ----- ----- 0.506 RESID 26 (K): 0.522 ----- ----- ----- ----- -0.021 RESID 27 (E): 3.394 ----- ----- ----- ----- -0.472 RESID 28 (L): 0.072 ----- ----- ----- ----- -0.728 RESID 29 (G): 23.815 ----- ----- ----- ----- 0.093 RESID 30 (F): 1.010 ----- ----- ----- ----- 0.759 RESID 31 (N): -4.689 ----- ----- ----- ----- -0.300 RESID 33 (V): 7.141 ----- ----- ----- ----- -1.200 RESID 34 (E): 7.371 ----- ----- ----- ----- 1.395 RESID 36 (A): -5.587 ----- ----- ----- ----- 0.805 RESID 37 (E): -10.172 ----- ----- ----- ----- 0.560 RESID 38 (D): 13.929 ----- ----- ----- ----- -0.786 RESID 39 (G): 16.181 ----- ----- ----- ----- 0.395 RESID 40 (V): 2.886 ----- ----- ----- ----- -0.063 RESID 41 (D): 2.267 ----- ----- ----- ----- 0.179 RESID 42 (A): -5.942 ----- ----- ----- ----- 0.978 RESID 43 (L): -1.738 ----- ----- ----- ----- 0.620 RESID 46 (L): -2.720 ----- ----- ----- ----- 0.566 RESID 47 (Q): -1.810 ----- ----- ----- ----- -0.194 RESID 48 (A): -2.276 ----- ----- ----- ----- -0.652 RESID 49 (G): 17.633 ----- ----- ----- ----- -0.615 RESID 50 (G): 14.660 ----- ----- ----- ----- -0.136 RESID 51 (Y): -2.317 ----- ----- ----- ----- -0.186 RESID 52 (G): 22.985 ----- ----- ----- ----- 1.626 RESID 53 (F): 0.739 ----- ----- ----- ----- -0.494 RESID 54 (V): 5.778 ----- ----- ----- ----- 0.071 RESID 55 (I): 9.515 ----- ----- ----- ----- 1.051 RESID 56 (S): -1.252 ----- ----- ----- ----- 0.794 RESID 57 (D): 9.598 ----- ----- ----- ----- 1.227 RESID 59 (N): -2.629 ----- ----- ----- ----- 0.655 RESID 62 (N): -6.884 ----- ----- ----- ----- 0.874 RESID 63 (M): 3.095 ----- ----- ----- ----- 0.587 RESID 64 (D): 7.066 ----- ----- ----- ----- 0.152 RESID 66 (L): -1.136 ----- ----- ----- ----- -0.658 RESID 67 (E): -4.990 ----- ----- ----- ----- -0.123 RESID 68 (L): 4.954 ----- ----- ----- ----- 0.268 RESID 69 (L): -0.404 ----- ----- ----- ----- 0.576 RESID 70 (K): -4.138 ----- ----- ----- ----- -0.077 RESID 71 (T): 3.533 ----- ----- ----- ----- 0.325 RESID 72 (I): 3.578 ----- ----- ----- ----- 0.954 RESID 73 (R): -5.442 ----- ----- ----- ----- -0.247 RESID 74 (A): -3.606 ----- ----- ----- ----- -0.953 RESID 75 (D): 1.278 ----- ----- ----- ----- -0.409 RESID 76 (G): 5.476 ----- ----- ----- ----- 0.512 RESID 77 (A): 2.472 ----- ----- ----- ----- 0.752 RESID 78 (M): -1.163 ----- ----- ----- ----- 0.399 RESID 79 (S): -1.041 ----- ----- ----- ----- -0.029 RESID 80 (A): 1.299 ----- ----- ----- ----- 0.200 RESID 81 (L): 3.652 ----- ----- ----- ----- 0.429 RESID 83 (V): -5.110 ----- ----- ----- ----- -0.835 RESID 84 (L): 14.949 ----- ----- ----- ----- 1.209 RESID 85 (M): 10.481 ----- ----- ----- ----- -0.689 RESID 86 (V): 2.161 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.044 ----- ----- ----- ----- 0.085 RESID 88 (A): 3.001 ----- ----- ----- ----- 1.090 RESID 90 (A): 6.037 ----- ----- ----- ----- 1.341 RESID 91 (K): 2.067 ----- ----- ----- ----- -0.778 RESID 93 (E): -3.180 ----- ----- ----- ----- 1.262 RESID 94 (N): -3.773 ----- ----- ----- ----- -1.260 RESID 95 (I): -1.275 ----- ----- ----- ----- -0.586 RESID 96 (I): -3.193 ----- ----- ----- ----- 0.062 RESID 97 (A): -2.235 ----- ----- ----- ----- -0.466 RESID 98 (A): -3.811 ----- ----- ----- ----- 0.277 RESID 100 (Q): -1.043 ----- ----- ----- ----- 1.313 RESID 101 (A): -4.161 ----- ----- ----- ----- -0.226 RESID 103 (A): 2.996 ----- ----- ----- ----- 0.579 RESID 104 (S): -0.262 ----- ----- ----- ----- 1.516 RESID 105 (G): 17.868 ----- ----- ----- ----- -0.288 RESID 106 (Y): 0.489 ----- ----- ----- ----- 0.405 RESID 108 (V): 10.332 ----- ----- ----- ----- 0.004 RESID 109 (K): 3.417 ----- ----- ----- ----- 0.620 RESID 112 (T): 16.956 ----- ----- ----- ----- -0.396 RESID 113 (A): -6.854 ----- ----- ----- ----- 0.414 RESID 114 (A): -2.735 ----- ----- ----- ----- -0.021 RESID 116 (L): -2.960 ----- ----- ----- ----- 0.285 RESID 117 (E): 0.284 ----- ----- ----- ----- 0.679 RESID 118 (E): -3.734 ----- ----- ----- ----- -0.734 RESID 120 (L): -2.366 ----- ----- ----- ----- 0.605 RESID 121 (N): -3.455 ----- ----- ----- ----- 0.600 RESID 122 (K): -0.832 ----- ----- ----- ----- -0.330 RESID 123 (I): 3.268 ----- ----- ----- ----- -0.765 RESID 124 (F): 0.621 ----- ----- ----- ----- 0.925 RESID 125 (E): -0.971 ----- ----- ----- ----- 0.478 RESID 126 (K): 0.273 ----- ----- ----- ----- 0.232 RESID 128 (G): 3.904 ----- ----- ----- ----- 0.221 RESID 129 (M): 6.570 ----- ----- ----- ----- 0.275 DATA CS_STAT_INFO N RMS: 6.839 ppm Count: 105 Average Difference: -2.230 +/- 6.496 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 105 Average Difference: -0.223 +/- 0.742 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 124.906 -3.516 RESID 3 (D): H 8.589 8.589 8.533 0.056 RESID 4 (K): N 122.470 122.470 125.593 -3.123 RESID 4 (K): H 8.529 8.529 8.991 -0.462 RESID 5 (E): N 119.020 119.020 116.392 2.628 RESID 5 (E): H 8.702 8.702 8.015 0.687 RESID 6 (L): N 124.230 124.230 121.002 3.228 RESID 6 (L): H 7.530 7.530 7.963 -0.433 RESID 7 (K): N 126.090 126.090 121.229 4.861 RESID 7 (K): H 8.486 8.486 7.527 0.959 RESID 8 (F): N 128.540 128.540 119.152 9.388 RESID 8 (F): H 9.206 9.206 7.606 1.600 RESID 9 (L): N 121.920 121.920 122.047 -0.127 RESID 9 (L): H 8.827 8.827 8.067 0.760 RESID 10 (V): N 127.280 127.280 119.486 7.794 RESID 10 (V): H 8.983 8.983 8.971 0.012 RESID 11 (V): N 127.250 127.250 117.206 10.044 RESID 11 (V): H 9.251 9.251 8.343 0.908 RESID 12 (D): N 123.770 123.770 124.476 -0.706 RESID 12 (D): H 8.144 8.144 7.526 0.618 RESID 13 (D): N 124.940 124.940 118.502 6.438 RESID 13 (D): H 9.709 9.709 8.730 0.979 RESID 15 (S): N 126.800 126.800 116.033 10.767 RESID 15 (S): H 9.493 9.493 8.011 1.482 RESID 16 (T): N 116.700 116.700 114.195 2.505 RESID 16 (T): H 7.372 7.372 8.551 -1.179 RESID 17 (M): N 119.000 119.000 118.096 0.904 RESID 17 (M): H 6.326 6.326 7.832 -1.506 RESID 18 (R): N 116.670 116.670 119.934 -3.264 RESID 18 (R): H 7.515 7.515 7.750 -0.235 RESID 19 (R): N 116.980 116.980 119.422 -2.442 RESID 19 (R): H 7.638 7.638 8.583 -0.945 RESID 20 (I): N 120.790 120.790 118.765 2.025 RESID 20 (I): H 7.789 7.789 8.285 -0.496 RESID 21 (V): N 119.340 119.340 120.137 -0.797 RESID 21 (V): H 8.389 8.389 8.082 0.307 RESID 22 (R): N 119.430 119.430 119.311 0.119 RESID 22 (R): H 8.622 8.622 8.079 0.543 RESID 24 (L): N 123.390 123.390 120.548 2.842 RESID 24 (L): H 8.490 8.490 7.987 0.503 RESID 26 (K): N 120.620 120.620 120.101 0.519 RESID 26 (K): H 7.932 7.932 7.956 -0.024 RESID 27 (E): N 122.290 122.290 118.894 3.396 RESID 27 (E): H 7.985 7.985 8.462 -0.477 RESID 28 (L): N 117.210 117.210 117.139 0.071 RESID 28 (L): H 7.431 7.431 8.154 -0.723 RESID 29 (G): N 128.170 128.170 104.352 23.818 RESID 29 (G): H 7.735 7.735 7.646 0.089 RESID 30 (F): N 121.140 121.140 120.128 1.012 RESID 30 (F): H 8.188 8.188 7.431 0.757 RESID 31 (N): N 118.220 118.220 122.922 -4.702 RESID 31 (N): H 8.305 8.305 8.606 -0.301 RESID 33 (V): N 122.030 122.030 114.895 7.135 RESID 33 (V): H 7.522 7.522 8.722 -1.200 RESID 34 (E): N 126.880 126.880 119.516 7.364 RESID 34 (E): H 9.124 9.124 7.730 1.394 RESID 36 (A): N 120.500 120.500 126.094 -5.594 RESID 36 (A): H 8.878 8.878 8.074 0.804 RESID 37 (E): N 117.420 117.420 127.596 -10.176 RESID 37 (E): H 9.476 9.476 8.919 0.557 RESID 38 (D): N 131.500 131.500 117.621 13.879 RESID 38 (D): H 7.450 7.450 8.228 -0.778 RESID 39 (G): N 124.390 124.390 108.205 16.185 RESID 39 (G): H 8.148 8.148 7.755 0.393 RESID 40 (V): N 122.620 122.620 119.730 2.890 RESID 40 (V): H 7.962 7.962 8.027 -0.065 RESID 41 (D): N 121.110 121.110 118.711 2.399 RESID 41 (D): H 8.518 8.518 8.321 0.197 RESID 42 (A): N 116.970 116.970 122.611 -5.641 RESID 42 (A): H 8.337 8.337 7.349 0.988 RESID 43 (L): N 118.280 118.280 120.040 -1.760 RESID 43 (L): H 8.121 8.121 7.503 0.618 RESID 46 (L): N 118.530 118.530 120.646 -2.116 RESID 46 (L): H 8.748 8.748 8.081 0.667 RESID 47 (Q): N 116.820 116.820 118.645 -1.825 RESID 47 (Q): H 7.865 7.865 8.067 -0.202 RESID 48 (A): N 120.460 120.460 122.724 -2.264 RESID 48 (A): H 7.611 7.611 8.261 -0.650 RESID 49 (G): N 126.280 126.280 108.554 17.726 RESID 49 (G): H 7.574 7.574 8.135 -0.561 RESID 50 (G): N 125.810 125.810 110.842 14.968 RESID 50 (G): H 8.367 8.367 8.468 -0.101 RESID 51 (Y): N 118.740 118.740 121.010 -2.270 RESID 51 (Y): H 8.126 8.126 8.292 -0.166 RESID 52 (G): N 128.900 128.900 105.887 23.013 RESID 52 (G): H 9.556 9.556 7.897 1.659 RESID 53 (F): N 121.380 121.380 120.602 0.778 RESID 53 (F): H 7.527 7.527 7.935 -0.408 RESID 54 (V): N 127.150 127.150 121.252 5.898 RESID 54 (V): H 8.246 8.246 8.055 0.191 RESID 55 (I): N 128.130 128.130 118.707 9.423 RESID 55 (I): H 9.235 9.235 8.199 1.036 RESID 56 (S): N 118.200 118.200 119.895 -1.695 RESID 56 (S): H 8.678 8.678 7.905 0.773 RESID 57 (D): N 127.290 127.290 116.996 10.294 RESID 57 (D): H 8.412 8.412 7.201 1.211 RESID 59 (N): N 116.980 116.980 119.787 -2.807 RESID 59 (N): H 8.716 8.716 8.393 0.323 RESID 62 (N): N 112.140 112.140 118.877 -6.737 RESID 62 (N): H 8.598 8.598 7.842 0.756 RESID 63 (M): N 122.950 122.950 120.353 2.597 RESID 63 (M): H 9.192 9.192 8.674 0.518 RESID 64 (D): N 126.540 126.540 119.562 6.978 RESID 64 (D): H 8.518 8.518 8.366 0.152 RESID 66 (L): N 121.870 121.870 122.361 -0.491 RESID 66 (L): H 7.733 7.733 8.504 -0.771 RESID 67 (E): N 119.470 119.470 124.453 -4.983 RESID 67 (E): H 8.085 8.085 8.205 -0.120 RESID 68 (L): N 123.910 123.910 118.956 4.954 RESID 68 (L): H 8.299 8.299 8.033 0.266 RESID 69 (L): N 120.640 120.640 121.059 -0.419 RESID 69 (L): H 8.249 8.249 7.677 0.572 RESID 70 (K): N 116.080 116.080 120.312 -4.232 RESID 70 (K): H 8.400 8.400 8.503 -0.103 RESID 71 (T): N 117.490 117.490 113.977 3.513 RESID 71 (T): H 8.028 8.028 7.711 0.317 RESID 72 (I): N 123.640 123.640 120.349 3.291 RESID 72 (I): H 8.459 8.459 7.518 0.941 RESID 73 (R): N 113.350 113.350 118.802 -5.452 RESID 73 (R): H 8.112 8.112 8.359 -0.247 RESID 74 (A): N 118.900 118.900 122.500 -3.600 RESID 74 (A): H 7.286 7.286 8.238 -0.952 RESID 75 (D): N 121.870 121.870 120.589 1.281 RESID 75 (D): H 7.399 7.399 7.809 -0.410 RESID 76 (G): N 112.230 112.230 106.735 5.495 RESID 76 (G): H 8.728 8.728 8.218 0.510 RESID 77 (A): N 121.970 121.970 119.488 2.482 RESID 77 (A): H 8.558 8.558 7.804 0.754 RESID 78 (M): N 116.180 116.180 117.347 -1.167 RESID 78 (M): H 8.477 8.477 8.075 0.402 RESID 79 (S): N 112.910 112.910 113.973 -1.063 RESID 79 (S): H 7.436 7.436 7.468 -0.032 RESID 80 (A): N 123.080 123.080 121.770 1.310 RESID 80 (A): H 8.246 8.246 8.050 0.196 RESID 81 (L): N 124.130 124.130 120.473 3.657 RESID 81 (L): H 7.816 7.816 7.387 0.429 RESID 83 (V): N 118.860 118.860 123.991 -5.131 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.491 14.959 RESID 84 (L): H 9.135 9.135 7.928 1.207 RESID 85 (M): N 124.080 124.080 113.598 10.482 RESID 85 (M): H 7.855 7.855 8.546 -0.691 RESID 86 (V): N 124.810 124.810 122.643 2.167 RESID 86 (V): H 9.198 9.198 7.636 1.562 RESID 87 (T): N 116.560 116.560 114.530 2.030 RESID 87 (T): H 8.715 8.715 8.637 0.078 RESID 88 (A): N 125.460 125.460 122.448 3.012 RESID 88 (A): H 8.807 8.807 7.724 1.083 RESID 90 (A): N 129.990 129.990 123.945 6.045 RESID 90 (A): H 9.090 9.090 7.753 1.337 RESID 91 (K): N 121.030 121.030 118.981 2.049 RESID 91 (K): H 7.197 7.197 7.983 -0.786 RESID 93 (E): N 116.280 116.280 119.470 -3.190 RESID 93 (E): H 9.648 9.648 8.393 1.255 RESID 94 (N): N 117.030 117.030 120.808 -3.778 RESID 94 (N): H 7.116 7.116 8.385 -1.269 RESID 95 (I): N 121.110 121.110 122.389 -1.279 RESID 95 (I): H 7.546 7.546 8.142 -0.596 RESID 96 (I): N 117.160 117.160 120.376 -3.216 RESID 96 (I): H 8.172 8.172 8.122 0.050 RESID 97 (A): N 120.060 120.060 122.321 -2.261 RESID 97 (A): H 7.541 7.541 8.014 -0.473 RESID 98 (A): N 119.150 119.150 122.965 -3.815 RESID 98 (A): H 8.524 8.524 8.264 0.260 RESID 100 (Q): N 118.210 118.210 119.260 -1.050 RESID 100 (Q): H 8.974 8.974 7.681 1.293 RESID 101 (A): N 117.990 117.990 122.170 -4.180 RESID 101 (A): H 7.624 7.624 7.875 -0.251 RESID 103 (A): N 123.640 123.640 120.704 2.936 RESID 103 (A): H 8.726 8.726 8.185 0.541 RESID 104 (S): N 115.000 115.000 115.278 -0.278 RESID 104 (S): H 9.114 9.114 7.620 1.494 RESID 105 (G): N 125.250 125.250 107.361 17.889 RESID 105 (G): H 7.442 7.442 7.741 -0.299 RESID 106 (Y): N 118.860 118.860 118.420 0.440 RESID 106 (Y): H 8.524 8.524 8.185 0.339 RESID 108 (V): N 127.360 127.360 116.990 10.370 RESID 108 (V): H 8.089 8.089 8.060 0.029 RESID 109 (K): N 123.480 123.480 120.014 3.466 RESID 109 (K): H 8.376 8.376 7.705 0.671 RESID 112 (T): N 130.470 130.470 113.500 16.970 RESID 112 (T): H 7.916 7.916 8.305 -0.389 RESID 113 (A): N 122.650 122.650 129.501 -6.851 RESID 113 (A): H 9.188 9.188 8.763 0.425 RESID 114 (A): N 118.690 118.690 121.444 -2.754 RESID 114 (A): H 8.212 8.212 8.228 -0.016 RESID 116 (L): N 121.770 121.770 124.733 -2.963 RESID 116 (L): H 8.235 8.235 7.946 0.289 RESID 117 (E): N 119.060 119.060 118.781 0.279 RESID 117 (E): H 8.857 8.857 8.174 0.683 RESID 118 (E): N 117.750 117.750 121.496 -3.746 RESID 118 (E): H 7.670 7.670 8.402 -0.732 RESID 120 (L): N 118.400 118.400 120.767 -2.367 RESID 120 (L): H 8.543 8.543 7.943 0.600 RESID 121 (N): N 115.130 115.130 118.589 -3.459 RESID 121 (N): H 8.605 8.605 8.008 0.597 RESID 122 (K): N 119.730 119.730 120.561 -0.831 RESID 122 (K): H 7.585 7.585 7.919 -0.334 RESID 123 (I): N 120.980 120.980 117.720 3.260 RESID 123 (I): H 7.385 7.385 8.153 -0.768 RESID 124 (F): N 117.660 117.660 117.037 0.623 RESID 124 (F): H 9.111 9.111 8.190 0.921 RESID 125 (E): N 119.190 119.190 120.154 -0.964 RESID 125 (E): H 8.330 8.330 7.856 0.474 RESID 126 (K): N 121.310 121.310 121.043 0.267 RESID 126 (K): H 8.317 8.317 8.087 0.230 RESID 128 (G): N 110.530 110.530 106.639 3.891 RESID 128 (G): H 7.966 7.966 7.747 0.219 RESID 129 (M): N 124.430 124.430 117.794 6.636 RESID 129 (M): H 8.432 8.432 8.149 0.283 N HA C CA CB H RESID 4 (K): -3.123 ----- ----- ----- ----- -0.462 RESID 5 (E): 2.628 ----- ----- ----- ----- 0.687 RESID 6 (L): 3.228 ----- ----- ----- ----- -0.433 RESID 7 (K): 4.861 ----- ----- ----- ----- 0.959 RESID 8 (F): 9.388 ----- ----- ----- ----- 1.600 RESID 9 (L): -0.127 ----- ----- ----- ----- 0.760 RESID 10 (V): 7.794 ----- ----- ----- ----- 0.012 RESID 11 (V): 10.044 ----- ----- ----- ----- 0.908 RESID 12 (D): -0.706 ----- ----- ----- ----- 0.618 RESID 13 (D): 6.438 ----- ----- ----- ----- 0.979 RESID 15 (S): 10.767 ----- ----- ----- ----- 1.482 RESID 16 (T): 2.505 ----- ----- ----- ----- -1.179 RESID 17 (M): 0.904 ----- ----- ----- ----- -1.506 RESID 18 (R): -3.264 ----- ----- ----- ----- -0.235 RESID 19 (R): -2.442 ----- ----- ----- ----- -0.945 RESID 20 (I): 2.025 ----- ----- ----- ----- -0.496 RESID 21 (V): -0.797 ----- ----- ----- ----- 0.307 RESID 22 (R): 0.119 ----- ----- ----- ----- 0.543 RESID 24 (L): 2.842 ----- ----- ----- ----- 0.503 RESID 26 (K): 0.519 ----- ----- ----- ----- -0.024 RESID 27 (E): 3.396 ----- ----- ----- ----- -0.477 RESID 28 (L): 0.071 ----- ----- ----- ----- -0.723 RESID 29 (G): 23.818 ----- ----- ----- ----- 0.089 RESID 30 (F): 1.012 ----- ----- ----- ----- 0.757 RESID 31 (N): -4.702 ----- ----- ----- ----- -0.301 RESID 33 (V): 7.135 ----- ----- ----- ----- -1.200 RESID 34 (E): 7.364 ----- ----- ----- ----- 1.394 RESID 36 (A): -5.594 ----- ----- ----- ----- 0.804 RESID 37 (E): -10.176 ----- ----- ----- ----- 0.557 RESID 38 (D): 13.879 ----- ----- ----- ----- -0.778 RESID 39 (G): 16.185 ----- ----- ----- ----- 0.393 RESID 40 (V): 2.890 ----- ----- ----- ----- -0.065 RESID 41 (D): 2.399 ----- ----- ----- ----- 0.197 RESID 42 (A): -5.641 ----- ----- ----- ----- 0.988 RESID 43 (L): -1.760 ----- ----- ----- ----- 0.618 RESID 46 (L): -2.116 ----- ----- ----- ----- 0.667 RESID 47 (Q): -1.825 ----- ----- ----- ----- -0.202 RESID 48 (A): -2.264 ----- ----- ----- ----- -0.650 RESID 49 (G): 17.726 ----- ----- ----- ----- -0.561 RESID 50 (G): 14.968 ----- ----- ----- ----- -0.101 RESID 51 (Y): -2.270 ----- ----- ----- ----- -0.166 RESID 52 (G): 23.013 ----- ----- ----- ----- 1.659 RESID 53 (F): 0.778 ----- ----- ----- ----- -0.408 RESID 54 (V): 5.898 ----- ----- ----- ----- 0.191 RESID 55 (I): 9.423 ----- ----- ----- ----- 1.036 RESID 56 (S): -1.695 ----- ----- ----- ----- 0.773 RESID 57 (D): 10.294 ----- ----- ----- ----- 1.211 RESID 59 (N): -2.807 ----- ----- ----- ----- 0.323 RESID 62 (N): -6.737 ----- ----- ----- ----- 0.756 RESID 63 (M): 2.597 ----- ----- ----- ----- 0.518 RESID 64 (D): 6.978 ----- ----- ----- ----- 0.152 RESID 66 (L): -0.491 ----- ----- ----- ----- -0.771 RESID 67 (E): -4.983 ----- ----- ----- ----- -0.120 RESID 68 (L): 4.954 ----- ----- ----- ----- 0.266 RESID 69 (L): -0.419 ----- ----- ----- ----- 0.572 RESID 70 (K): -4.232 ----- ----- ----- ----- -0.103 RESID 71 (T): 3.513 ----- ----- ----- ----- 0.317 RESID 72 (I): 3.291 ----- ----- ----- ----- 0.941 RESID 73 (R): -5.452 ----- ----- ----- ----- -0.247 RESID 74 (A): -3.600 ----- ----- ----- ----- -0.952 RESID 75 (D): 1.281 ----- ----- ----- ----- -0.410 RESID 76 (G): 5.495 ----- ----- ----- ----- 0.510 RESID 77 (A): 2.482 ----- ----- ----- ----- 0.754 RESID 78 (M): -1.167 ----- ----- ----- ----- 0.402 RESID 79 (S): -1.063 ----- ----- ----- ----- -0.032 RESID 80 (A): 1.310 ----- ----- ----- ----- 0.196 RESID 81 (L): 3.657 ----- ----- ----- ----- 0.429 RESID 83 (V): -5.131 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.959 ----- ----- ----- ----- 1.207 RESID 85 (M): 10.482 ----- ----- ----- ----- -0.691 RESID 86 (V): 2.167 ----- ----- ----- ----- 1.562 RESID 87 (T): 2.030 ----- ----- ----- ----- 0.078 RESID 88 (A): 3.012 ----- ----- ----- ----- 1.083 RESID 90 (A): 6.045 ----- ----- ----- ----- 1.337 RESID 91 (K): 2.049 ----- ----- ----- ----- -0.786 RESID 93 (E): -3.190 ----- ----- ----- ----- 1.255 RESID 94 (N): -3.778 ----- ----- ----- ----- -1.269 RESID 95 (I): -1.279 ----- ----- ----- ----- -0.596 RESID 96 (I): -3.216 ----- ----- ----- ----- 0.050 RESID 97 (A): -2.261 ----- ----- ----- ----- -0.473 RESID 98 (A): -3.815 ----- ----- ----- ----- 0.260 RESID 100 (Q): -1.050 ----- ----- ----- ----- 1.293 RESID 101 (A): -4.180 ----- ----- ----- ----- -0.251 RESID 103 (A): 2.936 ----- ----- ----- ----- 0.541 RESID 104 (S): -0.278 ----- ----- ----- ----- 1.494 RESID 105 (G): 17.889 ----- ----- ----- ----- -0.299 RESID 106 (Y): 0.440 ----- ----- ----- ----- 0.339 RESID 108 (V): 10.370 ----- ----- ----- ----- 0.029 RESID 109 (K): 3.466 ----- ----- ----- ----- 0.671 RESID 112 (T): 16.970 ----- ----- ----- ----- -0.389 RESID 113 (A): -6.851 ----- ----- ----- ----- 0.425 RESID 114 (A): -2.754 ----- ----- ----- ----- -0.016 RESID 116 (L): -2.963 ----- ----- ----- ----- 0.289 RESID 117 (E): 0.279 ----- ----- ----- ----- 0.683 RESID 118 (E): -3.746 ----- ----- ----- ----- -0.732 RESID 120 (L): -2.367 ----- ----- ----- ----- 0.600 RESID 121 (N): -3.459 ----- ----- ----- ----- 0.597 RESID 122 (K): -0.831 ----- ----- ----- ----- -0.334 RESID 123 (I): 3.260 ----- ----- ----- ----- -0.768 RESID 124 (F): 0.623 ----- ----- ----- ----- 0.921 RESID 125 (E): -0.964 ----- ----- ----- ----- 0.474 RESID 126 (K): 0.267 ----- ----- ----- ----- 0.230 RESID 128 (G): 3.891 ----- ----- ----- ----- 0.219 RESID 129 (M): 6.636 ----- ----- ----- ----- 0.283 DATA CS_STAT_INFO N RMS: 6.808 ppm Count: 105 Average Difference: -2.215 +/- 6.468 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 105 Average Difference: -0.208 +/- 0.709 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 122.773 -1.383 RESID 3 (D): H 8.589 8.589 8.630 -0.041 RESID 4 (K): N 122.470 122.470 118.287 4.183 RESID 4 (K): H 8.529 8.529 8.450 0.079 RESID 5 (E): N 119.020 119.020 109.061 9.959 RESID 5 (E): H 8.702 8.702 8.483 0.219 RESID 6 (L): N 124.230 124.230 123.362 0.868 RESID 6 (L): H 7.530 7.530 7.594 -0.064 RESID 7 (K): N 126.090 126.090 121.933 4.157 RESID 7 (K): H 8.486 8.486 8.347 0.139 RESID 8 (F): N 128.540 128.540 114.870 13.670 RESID 8 (F): H 9.206 9.206 8.115 1.091 RESID 9 (L): N 121.920 121.920 122.632 -0.712 RESID 9 (L): H 8.827 8.827 7.588 1.239 RESID 10 (V): N 127.280 127.280 118.677 8.603 RESID 10 (V): H 8.983 8.983 8.563 0.420 RESID 11 (V): N 127.250 127.250 119.026 8.224 RESID 11 (V): H 9.251 9.251 8.425 0.826 RESID 12 (D): N 123.770 123.770 123.706 0.064 RESID 12 (D): H 8.144 8.144 7.684 0.460 RESID 13 (D): N 124.940 124.940 118.456 6.484 RESID 13 (D): H 9.709 9.709 8.744 0.965 RESID 15 (S): N 126.800 126.800 115.353 11.447 RESID 15 (S): H 9.493 9.493 7.999 1.494 RESID 16 (T): N 116.700 116.700 113.664 3.036 RESID 16 (T): H 7.372 7.372 8.648 -1.276 RESID 17 (M): N 119.000 119.000 118.080 0.920 RESID 17 (M): H 6.326 6.326 7.830 -1.504 RESID 18 (R): N 116.670 116.670 119.932 -3.262 RESID 18 (R): H 7.515 7.515 7.750 -0.235 RESID 19 (R): N 116.980 116.980 119.424 -2.444 RESID 19 (R): H 7.638 7.638 8.590 -0.952 RESID 20 (I): N 120.790 120.790 118.746 2.044 RESID 20 (I): H 7.789 7.789 8.279 -0.490 RESID 21 (V): N 119.340 119.340 120.122 -0.782 RESID 21 (V): H 8.389 8.389 8.069 0.320 RESID 22 (R): N 119.430 119.430 119.313 0.117 RESID 22 (R): H 8.622 8.622 8.081 0.541 RESID 24 (L): N 123.390 123.390 120.551 2.839 RESID 24 (L): H 8.490 8.490 7.986 0.504 RESID 26 (K): N 120.620 120.620 120.098 0.522 RESID 26 (K): H 7.932 7.932 7.958 -0.026 RESID 27 (E): N 122.290 122.290 118.892 3.398 RESID 27 (E): H 7.985 7.985 8.463 -0.478 RESID 28 (L): N 117.210 117.210 117.135 0.075 RESID 28 (L): H 7.431 7.431 8.152 -0.721 RESID 29 (G): N 128.170 128.170 104.352 23.818 RESID 29 (G): H 7.735 7.735 7.645 0.090 RESID 30 (F): N 121.140 121.140 119.883 1.257 RESID 30 (F): H 8.188 8.188 7.429 0.759 RESID 31 (N): N 118.220 118.220 122.946 -4.726 RESID 31 (N): H 8.305 8.305 8.724 -0.419 RESID 33 (V): N 122.030 122.030 114.900 7.130 RESID 33 (V): H 7.522 7.522 8.722 -1.200 RESID 34 (E): N 126.880 126.880 119.513 7.367 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 127.570 -7.070 RESID 36 (A): H 8.878 8.878 8.238 0.640 RESID 37 (E): N 117.420 117.420 127.607 -10.187 RESID 37 (E): H 9.476 9.476 8.919 0.557 RESID 38 (D): N 131.500 131.500 117.614 13.886 RESID 38 (D): H 7.450 7.450 8.221 -0.771 RESID 39 (G): N 124.390 124.390 108.151 16.239 RESID 39 (G): H 8.148 8.148 7.758 0.390 RESID 40 (V): N 122.620 122.620 119.894 2.726 RESID 40 (V): H 7.962 7.962 8.047 -0.085 RESID 41 (D): N 121.110 121.110 118.758 2.352 RESID 41 (D): H 8.518 8.518 8.317 0.201 RESID 42 (A): N 116.970 116.970 122.576 -5.606 RESID 42 (A): H 8.337 8.337 7.327 1.010 RESID 43 (L): N 118.280 118.280 120.045 -1.765 RESID 43 (L): H 8.121 8.121 7.506 0.615 RESID 46 (L): N 118.530 118.530 120.640 -2.110 RESID 46 (L): H 8.748 8.748 8.089 0.659 RESID 47 (Q): N 116.820 116.820 118.648 -1.828 RESID 47 (Q): H 7.865 7.865 8.076 -0.211 RESID 48 (A): N 120.460 120.460 122.746 -2.286 RESID 48 (A): H 7.611 7.611 8.280 -0.669 RESID 49 (G): N 126.280 126.280 108.676 17.604 RESID 49 (G): H 7.574 7.574 8.207 -0.633 RESID 50 (G): N 125.810 125.810 110.848 14.962 RESID 50 (G): H 8.367 8.367 8.517 -0.150 RESID 51 (Y): N 118.740 118.740 121.075 -2.335 RESID 51 (Y): H 8.126 8.126 8.337 -0.211 RESID 52 (G): N 128.900 128.900 105.945 22.955 RESID 52 (G): H 9.556 9.556 7.957 1.599 RESID 53 (F): N 121.380 121.380 120.729 0.651 RESID 53 (F): H 7.527 7.527 8.046 -0.519 RESID 54 (V): N 127.150 127.150 121.487 5.663 RESID 54 (V): H 8.246 8.246 8.241 0.005 RESID 55 (I): N 128.130 128.130 118.875 9.255 RESID 55 (I): H 9.235 9.235 8.337 0.898 RESID 56 (S): N 118.200 118.200 119.674 -1.474 RESID 56 (S): H 8.678 8.678 8.050 0.628 RESID 57 (D): N 127.290 127.290 119.566 7.724 RESID 57 (D): H 8.412 8.412 7.497 0.915 RESID 59 (N): N 116.980 116.980 120.135 -3.155 RESID 59 (N): H 8.716 8.716 8.359 0.357 RESID 62 (N): N 112.140 112.140 119.415 -7.275 RESID 62 (N): H 8.598 8.598 7.907 0.691 RESID 63 (M): N 122.950 122.950 119.704 3.246 RESID 63 (M): H 9.192 9.192 8.632 0.560 RESID 64 (D): N 126.540 126.540 119.324 7.216 RESID 64 (D): H 8.518 8.518 8.414 0.104 RESID 66 (L): N 121.870 121.870 122.831 -0.961 RESID 66 (L): H 7.733 7.733 8.457 -0.724 RESID 67 (E): N 119.470 119.470 124.471 -5.001 RESID 67 (E): H 8.085 8.085 8.223 -0.138 RESID 68 (L): N 123.910 123.910 118.661 5.249 RESID 68 (L): H 8.299 8.299 8.015 0.284 RESID 69 (L): N 120.640 120.640 121.062 -0.422 RESID 69 (L): H 8.249 8.249 7.681 0.568 RESID 70 (K): N 116.080 116.080 120.270 -4.190 RESID 70 (K): H 8.400 8.400 8.541 -0.141 RESID 71 (T): N 117.490 117.490 114.086 3.404 RESID 71 (T): H 8.028 8.028 7.762 0.266 RESID 72 (I): N 123.640 123.640 120.600 3.040 RESID 72 (I): H 8.459 8.459 7.514 0.945 RESID 73 (R): N 113.350 113.350 118.825 -5.475 RESID 73 (R): H 8.112 8.112 8.363 -0.251 RESID 74 (A): N 118.900 118.900 122.736 -3.836 RESID 74 (A): H 7.286 7.286 8.307 -1.021 RESID 75 (D): N 121.870 121.870 120.586 1.284 RESID 75 (D): H 7.399 7.399 7.813 -0.414 RESID 76 (G): N 112.230 112.230 106.765 5.465 RESID 76 (G): H 8.728 8.728 8.225 0.503 RESID 77 (A): N 121.970 121.970 119.487 2.483 RESID 77 (A): H 8.558 8.558 7.811 0.747 RESID 78 (M): N 116.180 116.180 117.342 -1.162 RESID 78 (M): H 8.477 8.477 8.082 0.395 RESID 79 (S): N 112.910 112.910 113.963 -1.053 RESID 79 (S): H 7.436 7.436 7.469 -0.033 RESID 80 (A): N 123.080 123.080 121.781 1.299 RESID 80 (A): H 8.246 8.246 8.051 0.195 RESID 81 (L): N 124.130 124.130 120.478 3.652 RESID 81 (L): H 7.816 7.816 7.389 0.427 RESID 83 (V): N 118.860 118.860 123.982 -5.122 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.500 14.950 RESID 84 (L): H 9.135 9.135 7.927 1.208 RESID 85 (M): N 124.080 124.080 113.600 10.480 RESID 85 (M): H 7.855 7.855 8.544 -0.689 RESID 86 (V): N 124.810 124.810 122.649 2.161 RESID 86 (V): H 9.198 9.198 7.634 1.564 RESID 87 (T): N 116.560 116.560 114.520 2.040 RESID 87 (T): H 8.715 8.715 8.631 0.084 RESID 88 (A): N 125.460 125.460 122.450 3.010 RESID 88 (A): H 8.807 8.807 7.721 1.086 RESID 90 (A): N 129.990 129.990 123.949 6.041 RESID 90 (A): H 9.090 9.090 7.749 1.341 RESID 91 (K): N 121.030 121.030 118.963 2.067 RESID 91 (K): H 7.197 7.197 7.977 -0.780 RESID 93 (E): N 116.280 116.280 119.466 -3.186 RESID 93 (E): H 9.648 9.648 8.383 1.265 RESID 94 (N): N 117.030 117.030 120.807 -3.777 RESID 94 (N): H 7.116 7.116 8.375 -1.259 RESID 95 (I): N 121.110 121.110 122.385 -1.275 RESID 95 (I): H 7.546 7.546 8.132 -0.586 RESID 96 (I): N 117.160 117.160 120.345 -3.185 RESID 96 (I): H 8.172 8.172 8.103 0.069 RESID 97 (A): N 120.060 120.060 122.291 -2.231 RESID 97 (A): H 7.541 7.541 7.996 -0.455 RESID 98 (A): N 119.150 119.150 122.952 -3.802 RESID 98 (A): H 8.524 8.524 8.239 0.285 RESID 100 (Q): N 118.210 118.210 119.204 -0.994 RESID 100 (Q): H 8.974 8.974 7.631 1.343 RESID 101 (A): N 117.990 117.990 122.081 -4.091 RESID 101 (A): H 7.624 7.624 7.802 -0.178 RESID 103 (A): N 123.640 123.640 120.501 3.139 RESID 103 (A): H 8.726 8.726 8.037 0.689 RESID 104 (S): N 115.000 115.000 115.129 -0.129 RESID 104 (S): H 9.114 9.114 7.468 1.646 RESID 105 (G): N 125.250 125.250 107.110 18.140 RESID 105 (G): H 7.442 7.442 7.449 -0.008 RESID 106 (Y): N 118.860 118.860 118.137 0.723 RESID 106 (Y): H 8.524 8.524 7.847 0.677 RESID 108 (V): N 127.360 127.360 116.954 10.406 RESID 108 (V): H 8.089 8.089 7.977 0.112 RESID 109 (K): N 123.480 123.480 119.990 3.490 RESID 109 (K): H 8.376 8.376 7.666 0.710 RESID 112 (T): N 130.470 130.470 113.465 17.005 RESID 112 (T): H 7.916 7.916 8.271 -0.355 RESID 113 (A): N 122.650 122.650 129.492 -6.842 RESID 113 (A): H 9.188 9.188 8.757 0.431 RESID 114 (A): N 118.690 118.690 121.420 -2.730 RESID 114 (A): H 8.212 8.212 8.221 -0.009 RESID 116 (L): N 121.770 121.770 125.029 -3.259 RESID 116 (L): H 8.235 8.235 7.930 0.305 RESID 117 (E): N 119.060 119.060 118.768 0.292 RESID 117 (E): H 8.857 8.857 8.171 0.686 RESID 118 (E): N 117.750 117.750 121.481 -3.731 RESID 118 (E): H 7.670 7.670 8.397 -0.727 RESID 120 (L): N 118.400 118.400 120.755 -2.355 RESID 120 (L): H 8.543 8.543 7.938 0.605 RESID 121 (N): N 115.130 115.130 118.589 -3.459 RESID 121 (N): H 8.605 8.605 8.006 0.599 RESID 122 (K): N 119.730 119.730 120.556 -0.826 RESID 122 (K): H 7.585 7.585 7.917 -0.332 RESID 123 (I): N 120.980 120.980 117.721 3.259 RESID 123 (I): H 7.385 7.385 8.155 -0.770 RESID 124 (F): N 117.660 117.660 117.046 0.614 RESID 124 (F): H 9.111 9.111 8.202 0.909 RESID 125 (E): N 119.190 119.190 120.162 -0.972 RESID 125 (E): H 8.330 8.330 7.855 0.475 RESID 126 (K): N 121.310 121.310 121.037 0.273 RESID 126 (K): H 8.317 8.317 8.091 0.226 RESID 128 (G): N 110.530 110.530 106.622 3.908 RESID 128 (G): H 7.966 7.966 7.747 0.219 RESID 129 (M): N 124.430 124.430 118.170 6.260 RESID 129 (M): H 8.432 8.432 8.195 0.237 N HA C CA CB H RESID 4 (K): 4.183 ----- ----- ----- ----- 0.079 RESID 5 (E): 9.959 ----- ----- ----- ----- 0.219 RESID 6 (L): 0.868 ----- ----- ----- ----- -0.064 RESID 7 (K): 4.157 ----- ----- ----- ----- 0.139 RESID 8 (F): 13.670 ----- ----- ----- ----- 1.091 RESID 9 (L): -0.712 ----- ----- ----- ----- 1.239 RESID 10 (V): 8.603 ----- ----- ----- ----- 0.420 RESID 11 (V): 8.224 ----- ----- ----- ----- 0.826 RESID 12 (D): 0.064 ----- ----- ----- ----- 0.460 RESID 13 (D): 6.484 ----- ----- ----- ----- 0.965 RESID 15 (S): 11.447 ----- ----- ----- ----- 1.494 RESID 16 (T): 3.036 ----- ----- ----- ----- -1.276 RESID 17 (M): 0.920 ----- ----- ----- ----- -1.504 RESID 18 (R): -3.262 ----- ----- ----- ----- -0.235 RESID 19 (R): -2.444 ----- ----- ----- ----- -0.952 RESID 20 (I): 2.044 ----- ----- ----- ----- -0.490 RESID 21 (V): -0.782 ----- ----- ----- ----- 0.320 RESID 22 (R): 0.117 ----- ----- ----- ----- 0.541 RESID 24 (L): 2.839 ----- ----- ----- ----- 0.504 RESID 26 (K): 0.522 ----- ----- ----- ----- -0.026 RESID 27 (E): 3.398 ----- ----- ----- ----- -0.478 RESID 28 (L): 0.075 ----- ----- ----- ----- -0.721 RESID 29 (G): 23.818 ----- ----- ----- ----- 0.090 RESID 30 (F): 1.257 ----- ----- ----- ----- 0.759 RESID 31 (N): -4.726 ----- ----- ----- ----- -0.419 RESID 33 (V): 7.130 ----- ----- ----- ----- -1.200 RESID 34 (E): 7.367 ----- ----- ----- ----- 1.395 RESID 36 (A): -7.070 ----- ----- ----- ----- 0.640 RESID 37 (E): -10.187 ----- ----- ----- ----- 0.557 RESID 38 (D): 13.886 ----- ----- ----- ----- -0.771 RESID 39 (G): 16.239 ----- ----- ----- ----- 0.390 RESID 40 (V): 2.726 ----- ----- ----- ----- -0.085 RESID 41 (D): 2.352 ----- ----- ----- ----- 0.201 RESID 42 (A): -5.606 ----- ----- ----- ----- 1.010 RESID 43 (L): -1.765 ----- ----- ----- ----- 0.615 RESID 46 (L): -2.110 ----- ----- ----- ----- 0.659 RESID 47 (Q): -1.828 ----- ----- ----- ----- -0.211 RESID 48 (A): -2.286 ----- ----- ----- ----- -0.669 RESID 49 (G): 17.604 ----- ----- ----- ----- -0.633 RESID 50 (G): 14.962 ----- ----- ----- ----- -0.150 RESID 51 (Y): -2.335 ----- ----- ----- ----- -0.211 RESID 52 (G): 22.955 ----- ----- ----- ----- 1.599 RESID 53 (F): 0.651 ----- ----- ----- ----- -0.519 RESID 54 (V): 5.663 ----- ----- ----- ----- 0.005 RESID 55 (I): 9.255 ----- ----- ----- ----- 0.898 RESID 56 (S): -1.474 ----- ----- ----- ----- 0.628 RESID 57 (D): 7.724 ----- ----- ----- ----- 0.915 RESID 59 (N): -3.155 ----- ----- ----- ----- 0.357 RESID 62 (N): -7.275 ----- ----- ----- ----- 0.691 RESID 63 (M): 3.246 ----- ----- ----- ----- 0.560 RESID 64 (D): 7.216 ----- ----- ----- ----- 0.104 RESID 66 (L): -0.961 ----- ----- ----- ----- -0.724 RESID 67 (E): -5.001 ----- ----- ----- ----- -0.138 RESID 68 (L): 5.249 ----- ----- ----- ----- 0.284 RESID 69 (L): -0.422 ----- ----- ----- ----- 0.568 RESID 70 (K): -4.190 ----- ----- ----- ----- -0.141 RESID 71 (T): 3.404 ----- ----- ----- ----- 0.266 RESID 72 (I): 3.040 ----- ----- ----- ----- 0.945 RESID 73 (R): -5.475 ----- ----- ----- ----- -0.251 RESID 74 (A): -3.836 ----- ----- ----- ----- -1.021 RESID 75 (D): 1.284 ----- ----- ----- ----- -0.414 RESID 76 (G): 5.465 ----- ----- ----- ----- 0.503 RESID 77 (A): 2.483 ----- ----- ----- ----- 0.747 RESID 78 (M): -1.162 ----- ----- ----- ----- 0.395 RESID 79 (S): -1.053 ----- ----- ----- ----- -0.033 RESID 80 (A): 1.299 ----- ----- ----- ----- 0.195 RESID 81 (L): 3.652 ----- ----- ----- ----- 0.427 RESID 83 (V): -5.122 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.950 ----- ----- ----- ----- 1.208 RESID 85 (M): 10.480 ----- ----- ----- ----- -0.689 RESID 86 (V): 2.161 ----- ----- ----- ----- 1.564 RESID 87 (T): 2.040 ----- ----- ----- ----- 0.084 RESID 88 (A): 3.010 ----- ----- ----- ----- 1.086 RESID 90 (A): 6.041 ----- ----- ----- ----- 1.341 RESID 91 (K): 2.067 ----- ----- ----- ----- -0.780 RESID 93 (E): -3.186 ----- ----- ----- ----- 1.265 RESID 94 (N): -3.777 ----- ----- ----- ----- -1.259 RESID 95 (I): -1.275 ----- ----- ----- ----- -0.586 RESID 96 (I): -3.185 ----- ----- ----- ----- 0.069 RESID 97 (A): -2.231 ----- ----- ----- ----- -0.455 RESID 98 (A): -3.802 ----- ----- ----- ----- 0.285 RESID 100 (Q): -0.994 ----- ----- ----- ----- 1.343 RESID 101 (A): -4.091 ----- ----- ----- ----- -0.178 RESID 103 (A): 3.139 ----- ----- ----- ----- 0.689 RESID 104 (S): -0.129 ----- ----- ----- ----- 1.646 RESID 105 (G): 18.140 ----- ----- ----- ----- -0.008 RESID 106 (Y): 0.723 ----- ----- ----- ----- 0.677 RESID 108 (V): 10.406 ----- ----- ----- ----- 0.112 RESID 109 (K): 3.490 ----- ----- ----- ----- 0.710 RESID 112 (T): 17.005 ----- ----- ----- ----- -0.355 RESID 113 (A): -6.842 ----- ----- ----- ----- 0.431 RESID 114 (A): -2.730 ----- ----- ----- ----- -0.009 RESID 116 (L): -3.259 ----- ----- ----- ----- 0.305 RESID 117 (E): 0.292 ----- ----- ----- ----- 0.686 RESID 118 (E): -3.731 ----- ----- ----- ----- -0.727 RESID 120 (L): -2.355 ----- ----- ----- ----- 0.605 RESID 121 (N): -3.459 ----- ----- ----- ----- 0.599 RESID 122 (K): -0.826 ----- ----- ----- ----- -0.332 RESID 123 (I): 3.259 ----- ----- ----- ----- -0.770 RESID 124 (F): 0.614 ----- ----- ----- ----- 0.909 RESID 125 (E): -0.972 ----- ----- ----- ----- 0.475 RESID 126 (K): 0.273 ----- ----- ----- ----- 0.226 RESID 128 (G): 3.908 ----- ----- ----- ----- 0.219 RESID 129 (M): 6.260 ----- ----- ----- ----- 0.237 DATA CS_STAT_INFO N RMS: 6.918 ppm Count: 105 Average Difference: -2.346 +/- 6.539 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 105 Average Difference: -0.201 +/- 0.697 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 120.604 0.786 RESID 3 (D): H 8.589 8.589 8.119 0.470 RESID 4 (K): N 122.470 122.470 128.144 -5.674 RESID 4 (K): H 8.529 8.529 8.669 -0.140 RESID 5 (E): N 119.020 119.020 118.578 0.442 RESID 5 (E): H 8.702 8.702 8.451 0.251 RESID 6 (L): N 124.230 124.230 119.849 4.381 RESID 6 (L): H 7.530 7.530 7.975 -0.445 RESID 7 (K): N 126.090 126.090 120.635 5.455 RESID 7 (K): H 8.486 8.486 7.608 0.878 RESID 8 (F): N 128.540 128.540 117.796 10.744 RESID 8 (F): H 9.206 9.206 6.678 2.528 RESID 9 (L): N 121.920 121.920 121.817 0.103 RESID 9 (L): H 8.827 8.827 7.026 1.801 RESID 10 (V): N 127.280 127.280 119.734 7.546 RESID 10 (V): H 8.983 8.983 8.855 0.128 RESID 11 (V): N 127.250 127.250 119.628 7.622 RESID 11 (V): H 9.251 9.251 8.470 0.781 RESID 12 (D): N 123.770 123.770 124.542 -0.772 RESID 12 (D): H 8.144 8.144 7.648 0.496 RESID 13 (D): N 124.940 124.940 118.801 6.139 RESID 13 (D): H 9.709 9.709 9.014 0.695 RESID 15 (S): N 126.800 126.800 115.485 11.315 RESID 15 (S): H 9.493 9.493 8.085 1.408 RESID 16 (T): N 116.700 116.700 114.426 2.274 RESID 16 (T): H 7.372 7.372 8.528 -1.156 RESID 17 (M): N 119.000 119.000 118.095 0.905 RESID 17 (M): H 6.326 6.326 7.863 -1.537 RESID 18 (R): N 116.670 116.670 119.932 -3.262 RESID 18 (R): H 7.515 7.515 7.752 -0.237 RESID 19 (R): N 116.980 116.980 119.424 -2.444 RESID 19 (R): H 7.638 7.638 8.567 -0.929 RESID 20 (I): N 120.790 120.790 118.729 2.061 RESID 20 (I): H 7.789 7.789 8.272 -0.483 RESID 21 (V): N 119.340 119.340 120.135 -0.795 RESID 21 (V): H 8.389 8.389 8.077 0.312 RESID 22 (R): N 119.430 119.430 119.314 0.116 RESID 22 (R): H 8.622 8.622 8.078 0.544 RESID 24 (L): N 123.390 123.390 120.560 2.830 RESID 24 (L): H 8.490 8.490 7.985 0.505 RESID 26 (K): N 120.620 120.620 120.359 0.261 RESID 26 (K): H 7.932 7.932 7.971 -0.039 RESID 27 (E): N 122.290 122.290 118.890 3.400 RESID 27 (E): H 7.985 7.985 8.462 -0.477 RESID 28 (L): N 117.210 117.210 117.133 0.077 RESID 28 (L): H 7.431 7.431 8.151 -0.720 RESID 29 (G): N 128.170 128.170 104.347 23.823 RESID 29 (G): H 7.735 7.735 7.645 0.090 RESID 30 (F): N 121.140 121.140 120.045 1.095 RESID 30 (F): H 8.188 8.188 7.411 0.777 RESID 31 (N): N 118.220 118.220 122.937 -4.717 RESID 31 (N): H 8.305 8.305 8.605 -0.300 RESID 33 (V): N 122.030 122.030 114.898 7.132 RESID 33 (V): H 7.522 7.522 8.723 -1.201 RESID 34 (E): N 126.880 126.880 119.515 7.365 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 126.103 -5.603 RESID 36 (A): H 8.878 8.878 8.076 0.802 RESID 37 (E): N 117.420 117.420 127.596 -10.176 RESID 37 (E): H 9.476 9.476 8.919 0.557 RESID 38 (D): N 131.500 131.500 117.608 13.892 RESID 38 (D): H 7.450 7.450 8.227 -0.777 RESID 39 (G): N 124.390 124.390 108.279 16.111 RESID 39 (G): H 8.148 8.148 7.750 0.398 RESID 40 (V): N 122.620 122.620 119.744 2.876 RESID 40 (V): H 7.962 7.962 8.022 -0.060 RESID 41 (D): N 121.110 121.110 118.648 2.462 RESID 41 (D): H 8.518 8.518 8.331 0.187 RESID 42 (A): N 116.970 116.970 122.597 -5.627 RESID 42 (A): H 8.337 8.337 7.340 0.997 RESID 43 (L): N 118.280 118.280 120.045 -1.765 RESID 43 (L): H 8.121 8.121 7.500 0.621 RESID 46 (L): N 118.530 118.530 120.589 -2.059 RESID 46 (L): H 8.748 8.748 8.075 0.673 RESID 47 (Q): N 116.820 116.820 118.627 -1.807 RESID 47 (Q): H 7.865 7.865 8.063 -0.198 RESID 48 (A): N 120.460 120.460 122.731 -2.271 RESID 48 (A): H 7.611 7.611 8.266 -0.655 RESID 49 (G): N 126.280 126.280 108.649 17.631 RESID 49 (G): H 7.574 7.574 8.187 -0.613 RESID 50 (G): N 125.810 125.810 110.904 14.906 RESID 50 (G): H 8.367 8.367 8.468 -0.101 RESID 51 (Y): N 118.740 118.740 121.063 -2.323 RESID 51 (Y): H 8.126 8.126 8.315 -0.188 RESID 52 (G): N 128.900 128.900 105.938 22.962 RESID 52 (G): H 9.556 9.556 7.944 1.612 RESID 53 (F): N 121.380 121.380 120.757 0.623 RESID 53 (F): H 7.527 7.527 8.088 -0.561 RESID 54 (V): N 127.150 127.150 121.527 5.623 RESID 54 (V): H 8.246 8.246 8.317 -0.071 RESID 55 (I): N 128.130 128.130 118.605 9.525 RESID 55 (I): H 9.235 9.235 8.209 1.026 RESID 56 (S): N 118.200 118.200 119.729 -1.529 RESID 56 (S): H 8.678 8.678 7.855 0.823 RESID 57 (D): N 127.290 127.290 116.655 10.635 RESID 57 (D): H 8.412 8.412 6.935 1.477 RESID 59 (N): N 116.980 116.980 119.629 -2.649 RESID 59 (N): H 8.716 8.716 7.975 0.741 RESID 62 (N): N 112.140 112.140 119.506 -7.366 RESID 62 (N): H 8.598 8.598 7.879 0.719 RESID 63 (M): N 122.950 122.950 119.777 3.173 RESID 63 (M): H 9.192 9.192 8.532 0.660 RESID 64 (D): N 126.540 126.540 119.079 7.461 RESID 64 (D): H 8.518 8.518 8.296 0.222 RESID 66 (L): N 121.870 121.870 122.475 -0.605 RESID 66 (L): H 7.733 7.733 8.485 -0.752 RESID 67 (E): N 119.470 119.470 124.458 -4.988 RESID 67 (E): H 8.085 8.085 8.211 -0.126 RESID 68 (L): N 123.910 123.910 118.795 5.115 RESID 68 (L): H 8.299 8.299 8.060 0.239 RESID 69 (L): N 120.640 120.640 121.068 -0.428 RESID 69 (L): H 8.249 8.249 7.678 0.571 RESID 70 (K): N 116.080 116.080 120.251 -4.171 RESID 70 (K): H 8.400 8.400 8.559 -0.159 RESID 71 (T): N 117.490 117.490 113.983 3.507 RESID 71 (T): H 8.028 8.028 7.787 0.241 RESID 72 (I): N 123.640 123.640 120.603 3.037 RESID 72 (I): H 8.459 8.459 7.500 0.959 RESID 73 (R): N 113.350 113.350 118.806 -5.456 RESID 73 (R): H 8.112 8.112 8.358 -0.246 RESID 74 (A): N 118.900 118.900 122.509 -3.609 RESID 74 (A): H 7.286 7.286 8.240 -0.954 RESID 75 (D): N 121.870 121.870 120.586 1.284 RESID 75 (D): H 7.399 7.399 7.808 -0.409 RESID 76 (G): N 112.230 112.230 106.751 5.479 RESID 76 (G): H 8.728 8.728 8.218 0.510 RESID 77 (A): N 121.970 121.970 119.503 2.467 RESID 77 (A): H 8.558 8.558 7.806 0.752 RESID 78 (M): N 116.180 116.180 117.341 -1.161 RESID 78 (M): H 8.477 8.477 8.076 0.401 RESID 79 (S): N 112.910 112.910 113.955 -1.045 RESID 79 (S): H 7.436 7.436 7.466 -0.030 RESID 80 (A): N 123.080 123.080 121.778 1.302 RESID 80 (A): H 8.246 8.246 8.045 0.201 RESID 81 (L): N 124.130 124.130 120.487 3.643 RESID 81 (L): H 7.816 7.816 7.387 0.429 RESID 83 (V): N 118.860 118.860 123.980 -5.120 RESID 83 (V): H 7.731 7.731 8.566 -0.835 RESID 84 (L): N 130.450 130.450 115.487 14.963 RESID 84 (L): H 9.135 9.135 7.926 1.209 RESID 85 (M): N 124.080 124.080 113.607 10.473 RESID 85 (M): H 7.855 7.855 8.545 -0.690 RESID 86 (V): N 124.810 124.810 122.644 2.166 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.518 2.042 RESID 87 (T): H 8.715 8.715 8.636 0.079 RESID 88 (A): N 125.460 125.460 122.461 2.999 RESID 88 (A): H 8.807 8.807 7.726 1.081 RESID 90 (A): N 129.990 129.990 123.950 6.040 RESID 90 (A): H 9.090 9.090 7.755 1.335 RESID 91 (K): N 121.030 121.030 118.965 2.065 RESID 91 (K): H 7.197 7.197 7.979 -0.782 RESID 93 (E): N 116.280 116.280 119.452 -3.172 RESID 93 (E): H 9.648 9.648 8.390 1.258 RESID 94 (N): N 117.030 117.030 120.827 -3.797 RESID 94 (N): H 7.116 7.116 8.384 -1.268 RESID 95 (I): N 121.110 121.110 122.389 -1.279 RESID 95 (I): H 7.546 7.546 8.136 -0.590 RESID 96 (I): N 117.160 117.160 120.359 -3.199 RESID 96 (I): H 8.172 8.172 8.114 0.058 RESID 97 (A): N 120.060 120.060 122.314 -2.254 RESID 97 (A): H 7.541 7.541 8.011 -0.470 RESID 98 (A): N 119.150 119.150 122.960 -3.810 RESID 98 (A): H 8.524 8.524 8.252 0.272 RESID 100 (Q): N 118.210 118.210 119.268 -1.058 RESID 100 (Q): H 8.974 8.974 7.671 1.303 RESID 101 (A): N 117.990 117.990 122.144 -4.154 RESID 101 (A): H 7.624 7.624 7.857 -0.234 RESID 103 (A): N 123.640 123.640 120.660 2.980 RESID 103 (A): H 8.726 8.726 8.162 0.564 RESID 104 (S): N 115.000 115.000 115.247 -0.247 RESID 104 (S): H 9.114 9.114 7.593 1.521 RESID 105 (G): N 125.250 125.250 107.329 17.921 RESID 105 (G): H 7.442 7.442 7.698 -0.256 RESID 106 (Y): N 118.860 118.860 118.335 0.525 RESID 106 (Y): H 8.524 8.524 8.106 0.418 RESID 108 (V): N 127.360 127.360 116.971 10.389 RESID 108 (V): H 8.089 8.089 8.007 0.082 RESID 109 (K): N 123.480 123.480 120.012 3.468 RESID 109 (K): H 8.376 8.376 7.699 0.677 RESID 112 (T): N 130.470 130.470 113.513 16.957 RESID 112 (T): H 7.916 7.916 8.306 -0.390 RESID 113 (A): N 122.650 122.650 129.492 -6.842 RESID 113 (A): H 9.188 9.188 8.768 0.420 RESID 114 (A): N 118.690 118.690 121.431 -2.741 RESID 114 (A): H 8.212 8.212 8.230 -0.018 RESID 116 (L): N 121.770 121.770 125.023 -3.253 RESID 116 (L): H 8.235 8.235 7.935 0.300 RESID 117 (E): N 119.060 119.060 118.775 0.285 RESID 117 (E): H 8.857 8.857 8.176 0.681 RESID 118 (E): N 117.750 117.750 121.488 -3.738 RESID 118 (E): H 7.670 7.670 8.405 -0.735 RESID 120 (L): N 118.400 118.400 120.764 -2.364 RESID 120 (L): H 8.543 8.543 7.937 0.606 RESID 121 (N): N 115.130 115.130 118.586 -3.456 RESID 121 (N): H 8.605 8.605 8.006 0.599 RESID 122 (K): N 119.730 119.730 120.554 -0.824 RESID 122 (K): H 7.585 7.585 7.920 -0.335 RESID 123 (I): N 120.980 120.980 117.733 3.247 RESID 123 (I): H 7.385 7.385 8.152 -0.767 RESID 124 (F): N 117.660 117.660 117.047 0.613 RESID 124 (F): H 9.111 9.111 8.199 0.912 RESID 125 (E): N 119.190 119.190 120.154 -0.964 RESID 125 (E): H 8.330 8.330 7.853 0.477 RESID 126 (K): N 121.310 121.310 121.031 0.279 RESID 126 (K): H 8.317 8.317 8.087 0.230 RESID 128 (G): N 110.530 110.530 106.630 3.900 RESID 128 (G): H 7.966 7.966 7.748 0.218 RESID 129 (M): N 124.430 124.430 118.181 6.249 RESID 129 (M): H 8.432 8.432 8.189 0.243 N HA C CA CB H RESID 4 (K): -5.674 ----- ----- ----- ----- -0.140 RESID 5 (E): 0.442 ----- ----- ----- ----- 0.251 RESID 6 (L): 4.381 ----- ----- ----- ----- -0.445 RESID 7 (K): 5.455 ----- ----- ----- ----- 0.878 RESID 8 (F): 10.744 ----- ----- ----- ----- 2.528 RESID 9 (L): 0.103 ----- ----- ----- ----- 1.801 RESID 10 (V): 7.546 ----- ----- ----- ----- 0.128 RESID 11 (V): 7.622 ----- ----- ----- ----- 0.781 RESID 12 (D): -0.772 ----- ----- ----- ----- 0.496 RESID 13 (D): 6.139 ----- ----- ----- ----- 0.695 RESID 15 (S): 11.315 ----- ----- ----- ----- 1.408 RESID 16 (T): 2.274 ----- ----- ----- ----- -1.156 RESID 17 (M): 0.905 ----- ----- ----- ----- -1.537 RESID 18 (R): -3.262 ----- ----- ----- ----- -0.237 RESID 19 (R): -2.444 ----- ----- ----- ----- -0.929 RESID 20 (I): 2.061 ----- ----- ----- ----- -0.483 RESID 21 (V): -0.795 ----- ----- ----- ----- 0.312 RESID 22 (R): 0.116 ----- ----- ----- ----- 0.544 RESID 24 (L): 2.830 ----- ----- ----- ----- 0.505 RESID 26 (K): 0.261 ----- ----- ----- ----- -0.039 RESID 27 (E): 3.400 ----- ----- ----- ----- -0.477 RESID 28 (L): 0.077 ----- ----- ----- ----- -0.720 RESID 29 (G): 23.823 ----- ----- ----- ----- 0.090 RESID 30 (F): 1.095 ----- ----- ----- ----- 0.777 RESID 31 (N): -4.717 ----- ----- ----- ----- -0.300 RESID 33 (V): 7.132 ----- ----- ----- ----- -1.201 RESID 34 (E): 7.365 ----- ----- ----- ----- 1.395 RESID 36 (A): -5.603 ----- ----- ----- ----- 0.802 RESID 37 (E): -10.176 ----- ----- ----- ----- 0.557 RESID 38 (D): 13.892 ----- ----- ----- ----- -0.777 RESID 39 (G): 16.111 ----- ----- ----- ----- 0.398 RESID 40 (V): 2.876 ----- ----- ----- ----- -0.060 RESID 41 (D): 2.462 ----- ----- ----- ----- 0.187 RESID 42 (A): -5.627 ----- ----- ----- ----- 0.997 RESID 43 (L): -1.765 ----- ----- ----- ----- 0.621 RESID 46 (L): -2.059 ----- ----- ----- ----- 0.673 RESID 47 (Q): -1.807 ----- ----- ----- ----- -0.198 RESID 48 (A): -2.271 ----- ----- ----- ----- -0.655 RESID 49 (G): 17.631 ----- ----- ----- ----- -0.613 RESID 50 (G): 14.906 ----- ----- ----- ----- -0.101 RESID 51 (Y): -2.323 ----- ----- ----- ----- -0.188 RESID 52 (G): 22.962 ----- ----- ----- ----- 1.612 RESID 53 (F): 0.623 ----- ----- ----- ----- -0.561 RESID 54 (V): 5.623 ----- ----- ----- ----- -0.071 RESID 55 (I): 9.525 ----- ----- ----- ----- 1.026 RESID 56 (S): -1.529 ----- ----- ----- ----- 0.823 RESID 57 (D): 10.635 ----- ----- ----- ----- 1.477 RESID 59 (N): -2.649 ----- ----- ----- ----- 0.741 RESID 62 (N): -7.366 ----- ----- ----- ----- 0.719 RESID 63 (M): 3.173 ----- ----- ----- ----- 0.660 RESID 64 (D): 7.461 ----- ----- ----- ----- 0.222 RESID 66 (L): -0.605 ----- ----- ----- ----- -0.752 RESID 67 (E): -4.988 ----- ----- ----- ----- -0.126 RESID 68 (L): 5.115 ----- ----- ----- ----- 0.239 RESID 69 (L): -0.428 ----- ----- ----- ----- 0.571 RESID 70 (K): -4.171 ----- ----- ----- ----- -0.159 RESID 71 (T): 3.507 ----- ----- ----- ----- 0.241 RESID 72 (I): 3.037 ----- ----- ----- ----- 0.959 RESID 73 (R): -5.456 ----- ----- ----- ----- -0.246 RESID 74 (A): -3.609 ----- ----- ----- ----- -0.954 RESID 75 (D): 1.284 ----- ----- ----- ----- -0.409 RESID 76 (G): 5.479 ----- ----- ----- ----- 0.510 RESID 77 (A): 2.467 ----- ----- ----- ----- 0.752 RESID 78 (M): -1.161 ----- ----- ----- ----- 0.401 RESID 79 (S): -1.045 ----- ----- ----- ----- -0.030 RESID 80 (A): 1.302 ----- ----- ----- ----- 0.201 RESID 81 (L): 3.643 ----- ----- ----- ----- 0.429 RESID 83 (V): -5.120 ----- ----- ----- ----- -0.835 RESID 84 (L): 14.963 ----- ----- ----- ----- 1.209 RESID 85 (M): 10.473 ----- ----- ----- ----- -0.690 RESID 86 (V): 2.166 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.042 ----- ----- ----- ----- 0.079 RESID 88 (A): 2.999 ----- ----- ----- ----- 1.081 RESID 90 (A): 6.040 ----- ----- ----- ----- 1.335 RESID 91 (K): 2.065 ----- ----- ----- ----- -0.782 RESID 93 (E): -3.172 ----- ----- ----- ----- 1.258 RESID 94 (N): -3.797 ----- ----- ----- ----- -1.268 RESID 95 (I): -1.279 ----- ----- ----- ----- -0.590 RESID 96 (I): -3.199 ----- ----- ----- ----- 0.058 RESID 97 (A): -2.254 ----- ----- ----- ----- -0.470 RESID 98 (A): -3.810 ----- ----- ----- ----- 0.272 RESID 100 (Q): -1.058 ----- ----- ----- ----- 1.303 RESID 101 (A): -4.154 ----- ----- ----- ----- -0.234 RESID 103 (A): 2.980 ----- ----- ----- ----- 0.564 RESID 104 (S): -0.247 ----- ----- ----- ----- 1.521 RESID 105 (G): 17.921 ----- ----- ----- ----- -0.256 RESID 106 (Y): 0.525 ----- ----- ----- ----- 0.418 RESID 108 (V): 10.389 ----- ----- ----- ----- 0.082 RESID 109 (K): 3.468 ----- ----- ----- ----- 0.677 RESID 112 (T): 16.957 ----- ----- ----- ----- -0.390 RESID 113 (A): -6.842 ----- ----- ----- ----- 0.420 RESID 114 (A): -2.741 ----- ----- ----- ----- -0.018 RESID 116 (L): -3.253 ----- ----- ----- ----- 0.300 RESID 117 (E): 0.285 ----- ----- ----- ----- 0.681 RESID 118 (E): -3.738 ----- ----- ----- ----- -0.735 RESID 120 (L): -2.364 ----- ----- ----- ----- 0.606 RESID 121 (N): -3.456 ----- ----- ----- ----- 0.599 RESID 122 (K): -0.824 ----- ----- ----- ----- -0.335 RESID 123 (I): 3.247 ----- ----- ----- ----- -0.767 RESID 124 (F): 0.613 ----- ----- ----- ----- 0.912 RESID 125 (E): -0.964 ----- ----- ----- ----- 0.477 RESID 126 (K): 0.279 ----- ----- ----- ----- 0.230 RESID 128 (G): 3.900 ----- ----- ----- ----- 0.218 RESID 129 (M): 6.249 ----- ----- ----- ----- 0.243 DATA CS_STAT_INFO N RMS: 6.821 ppm Count: 105 Average Difference: -2.215 +/- 6.482 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.777 ppm Count: 105 Average Difference: -0.229 +/- 0.746 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 120.410 0.980 RESID 3 (D): H 8.589 8.589 8.141 0.448 RESID 4 (K): N 122.470 122.470 128.195 -5.725 RESID 4 (K): H 8.529 8.529 8.781 -0.252 RESID 5 (E): N 119.020 119.020 116.220 2.800 RESID 5 (E): H 8.702 8.702 8.113 0.589 RESID 6 (L): N 124.230 124.230 121.585 2.645 RESID 6 (L): H 7.530 7.530 6.692 0.838 RESID 7 (K): N 126.090 126.090 122.156 3.934 RESID 7 (K): H 8.486 8.486 8.102 0.384 RESID 8 (F): N 128.540 128.540 114.397 14.143 RESID 8 (F): H 9.206 9.206 7.520 1.686 RESID 9 (L): N 121.920 121.920 120.249 1.671 RESID 9 (L): H 8.827 8.827 7.460 1.367 RESID 10 (V): N 127.280 127.280 118.651 8.629 RESID 10 (V): H 8.983 8.983 8.320 0.663 RESID 11 (V): N 127.250 127.250 119.917 7.333 RESID 11 (V): H 9.251 9.251 7.951 1.300 RESID 12 (D): N 123.770 123.770 123.845 -0.075 RESID 12 (D): H 8.144 8.144 7.680 0.464 RESID 13 (D): N 124.940 124.940 117.942 6.998 RESID 13 (D): H 9.709 9.709 8.997 0.712 RESID 15 (S): N 126.800 126.800 115.595 11.205 RESID 15 (S): H 9.493 9.493 8.076 1.417 RESID 16 (T): N 116.700 116.700 114.458 2.242 RESID 16 (T): H 7.372 7.372 8.565 -1.193 RESID 17 (M): N 119.000 119.000 118.086 0.914 RESID 17 (M): H 6.326 6.326 7.850 -1.524 RESID 18 (R): N 116.670 116.670 119.928 -3.258 RESID 18 (R): H 7.515 7.515 7.749 -0.234 RESID 19 (R): N 116.980 116.980 119.428 -2.448 RESID 19 (R): H 7.638 7.638 8.574 -0.936 RESID 20 (I): N 120.790 120.790 118.725 2.065 RESID 20 (I): H 7.789 7.789 8.268 -0.479 RESID 21 (V): N 119.340 119.340 120.133 -0.793 RESID 21 (V): H 8.389 8.389 8.067 0.322 RESID 22 (R): N 119.430 119.430 119.300 0.130 RESID 22 (R): H 8.622 8.622 8.075 0.547 RESID 24 (L): N 123.390 123.390 120.552 2.838 RESID 24 (L): H 8.490 8.490 7.983 0.507 RESID 26 (K): N 120.620 120.620 120.095 0.525 RESID 26 (K): H 7.932 7.932 7.952 -0.020 RESID 27 (E): N 122.290 122.290 118.887 3.403 RESID 27 (E): H 7.985 7.985 8.463 -0.478 RESID 28 (L): N 117.210 117.210 117.143 0.067 RESID 28 (L): H 7.431 7.431 8.158 -0.727 RESID 29 (G): N 128.170 128.170 104.347 23.823 RESID 29 (G): H 7.735 7.735 7.643 0.092 RESID 30 (F): N 121.140 121.140 120.161 0.979 RESID 30 (F): H 8.188 8.188 7.428 0.760 RESID 31 (N): N 118.220 118.220 122.976 -4.756 RESID 31 (N): H 8.305 8.305 8.607 -0.302 RESID 33 (V): N 122.030 122.030 114.893 7.137 RESID 33 (V): H 7.522 7.522 8.722 -1.200 RESID 34 (E): N 126.880 126.880 119.517 7.363 RESID 34 (E): H 9.124 9.124 7.728 1.396 RESID 36 (A): N 120.500 120.500 126.151 -5.651 RESID 36 (A): H 8.878 8.878 8.080 0.798 RESID 37 (E): N 117.420 117.420 127.603 -10.183 RESID 37 (E): H 9.476 9.476 8.922 0.554 RESID 38 (D): N 131.500 131.500 117.518 13.982 RESID 38 (D): H 7.450 7.450 8.208 -0.758 RESID 39 (G): N 124.390 124.390 108.739 15.651 RESID 39 (G): H 8.148 8.148 7.722 0.426 RESID 40 (V): N 122.620 122.620 119.548 3.072 RESID 40 (V): H 7.962 7.962 8.006 -0.044 RESID 41 (D): N 121.110 121.110 118.684 2.426 RESID 41 (D): H 8.518 8.518 8.322 0.196 RESID 42 (A): N 116.970 116.970 122.604 -5.634 RESID 42 (A): H 8.337 8.337 7.352 0.985 RESID 43 (L): N 118.280 118.280 120.042 -1.762 RESID 43 (L): H 8.121 8.121 7.504 0.617 RESID 46 (L): N 118.530 118.530 120.589 -2.059 RESID 46 (L): H 8.748 8.748 8.110 0.638 RESID 47 (Q): N 116.820 116.820 118.644 -1.824 RESID 47 (Q): H 7.865 7.865 8.073 -0.208 RESID 48 (A): N 120.460 120.460 122.745 -2.285 RESID 48 (A): H 7.611 7.611 8.278 -0.667 RESID 49 (G): N 126.280 126.280 108.676 17.604 RESID 49 (G): H 7.574 7.574 8.210 -0.636 RESID 50 (G): N 125.810 125.810 111.167 14.643 RESID 50 (G): H 8.367 8.367 8.539 -0.172 RESID 51 (Y): N 118.740 118.740 121.091 -2.351 RESID 51 (Y): H 8.126 8.126 8.343 -0.217 RESID 52 (G): N 128.900 128.900 105.959 22.941 RESID 52 (G): H 9.556 9.556 7.960 1.596 RESID 53 (F): N 121.380 121.380 120.659 0.721 RESID 53 (F): H 7.527 7.527 8.074 -0.547 RESID 54 (V): N 127.150 127.150 121.373 5.777 RESID 54 (V): H 8.246 8.246 8.208 0.038 RESID 55 (I): N 128.130 128.130 118.648 9.482 RESID 55 (I): H 9.235 9.235 8.209 1.026 RESID 56 (S): N 118.200 118.200 119.723 -1.523 RESID 56 (S): H 8.678 8.678 7.896 0.782 RESID 57 (D): N 127.290 127.290 117.403 9.887 RESID 57 (D): H 8.412 8.412 7.229 1.183 RESID 59 (N): N 116.980 116.980 120.846 -3.866 RESID 59 (N): H 8.716 8.716 8.238 0.478 RESID 62 (N): N 112.140 112.140 118.633 -6.493 RESID 62 (N): H 8.598 8.598 7.770 0.828 RESID 63 (M): N 122.950 122.950 119.885 3.065 RESID 63 (M): H 9.192 9.192 8.632 0.560 RESID 64 (D): N 126.540 126.540 119.881 6.659 RESID 64 (D): H 8.518 8.518 8.336 0.182 RESID 66 (L): N 121.870 121.870 122.038 -0.168 RESID 66 (L): H 7.733 7.733 8.535 -0.802 RESID 67 (E): N 119.470 119.470 124.463 -4.993 RESID 67 (E): H 8.085 8.085 8.215 -0.130 RESID 68 (L): N 123.910 123.910 118.956 4.954 RESID 68 (L): H 8.299 8.299 8.037 0.262 RESID 69 (L): N 120.640 120.640 121.063 -0.423 RESID 69 (L): H 8.249 8.249 7.676 0.573 RESID 70 (K): N 116.080 116.080 120.343 -4.263 RESID 70 (K): H 8.400 8.400 8.508 -0.108 RESID 71 (T): N 117.490 117.490 113.934 3.556 RESID 71 (T): H 8.028 8.028 7.709 0.319 RESID 72 (I): N 123.640 123.640 120.323 3.317 RESID 72 (I): H 8.459 8.459 7.524 0.935 RESID 73 (R): N 113.350 113.350 118.819 -5.469 RESID 73 (R): H 8.112 8.112 8.360 -0.248 RESID 74 (A): N 118.900 118.900 122.486 -3.586 RESID 74 (A): H 7.286 7.286 8.239 -0.953 RESID 75 (D): N 121.870 121.870 120.581 1.289 RESID 75 (D): H 7.399 7.399 7.811 -0.412 RESID 76 (G): N 112.230 112.230 106.750 5.480 RESID 76 (G): H 8.728 8.728 8.220 0.508 RESID 77 (A): N 121.970 121.970 119.495 2.475 RESID 77 (A): H 8.558 8.558 7.809 0.749 RESID 78 (M): N 116.180 116.180 117.351 -1.171 RESID 78 (M): H 8.477 8.477 8.078 0.399 RESID 79 (S): N 112.910 112.910 113.954 -1.044 RESID 79 (S): H 7.436 7.436 7.467 -0.031 RESID 80 (A): N 123.080 123.080 121.770 1.310 RESID 80 (A): H 8.246 8.246 8.049 0.197 RESID 81 (L): N 124.130 124.130 120.479 3.651 RESID 81 (L): H 7.816 7.816 7.387 0.429 RESID 83 (V): N 118.860 118.860 123.978 -5.118 RESID 83 (V): H 7.731 7.731 8.566 -0.835 RESID 84 (L): N 130.450 130.450 115.483 14.967 RESID 84 (L): H 9.135 9.135 7.926 1.209 RESID 85 (M): N 124.080 124.080 113.590 10.490 RESID 85 (M): H 7.855 7.855 8.544 -0.689 RESID 86 (V): N 124.810 124.810 122.638 2.172 RESID 86 (V): H 9.198 9.198 7.633 1.565 RESID 87 (T): N 116.560 116.560 114.532 2.028 RESID 87 (T): H 8.715 8.715 8.633 0.082 RESID 88 (A): N 125.460 125.460 122.448 3.012 RESID 88 (A): H 8.807 8.807 7.716 1.091 RESID 90 (A): N 129.990 129.990 123.940 6.050 RESID 90 (A): H 9.090 9.090 7.748 1.341 RESID 91 (K): N 121.030 121.030 118.964 2.066 RESID 91 (K): H 7.197 7.197 7.973 -0.776 RESID 93 (E): N 116.280 116.280 119.459 -3.179 RESID 93 (E): H 9.648 9.648 8.382 1.266 RESID 94 (N): N 117.030 117.030 120.795 -3.765 RESID 94 (N): H 7.116 7.116 8.368 -1.252 RESID 95 (I): N 121.110 121.110 122.375 -1.265 RESID 95 (I): H 7.546 7.546 8.126 -0.580 RESID 96 (I): N 117.160 117.160 120.354 -3.194 RESID 96 (I): H 8.172 8.172 8.101 0.071 RESID 97 (A): N 120.060 120.060 122.294 -2.234 RESID 97 (A): H 7.541 7.541 7.995 -0.454 RESID 98 (A): N 119.150 119.150 122.924 -3.774 RESID 98 (A): H 8.524 8.524 8.230 0.294 RESID 100 (Q): N 118.210 118.210 119.210 -1.000 RESID 100 (Q): H 8.974 8.974 7.627 1.347 RESID 101 (A): N 117.990 117.990 122.065 -4.075 RESID 101 (A): H 7.624 7.624 7.788 -0.164 RESID 103 (A): N 123.640 123.640 120.508 3.132 RESID 103 (A): H 8.726 8.726 8.035 0.691 RESID 104 (S): N 115.000 115.000 115.157 -0.157 RESID 104 (S): H 9.114 9.114 7.471 1.643 RESID 105 (G): N 125.250 125.250 107.101 18.149 RESID 105 (G): H 7.442 7.442 7.433 0.009 RESID 106 (Y): N 118.860 118.860 118.316 0.544 RESID 106 (Y): H 8.524 8.524 7.954 0.570 RESID 108 (V): N 127.360 127.360 117.008 10.352 RESID 108 (V): H 8.089 8.089 8.059 0.030 RESID 109 (K): N 123.480 123.480 120.006 3.474 RESID 109 (K): H 8.376 8.376 7.679 0.697 RESID 112 (T): N 130.470 130.470 113.458 17.012 RESID 112 (T): H 7.916 7.916 8.266 -0.350 RESID 113 (A): N 122.650 122.650 129.489 -6.839 RESID 113 (A): H 9.188 9.188 8.751 0.437 RESID 114 (A): N 118.690 118.690 121.405 -2.715 RESID 114 (A): H 8.212 8.212 8.215 -0.003 RESID 116 (L): N 121.770 121.770 125.172 -3.402 RESID 116 (L): H 8.235 8.235 7.959 0.276 RESID 117 (E): N 119.060 119.060 118.774 0.286 RESID 117 (E): H 8.857 8.857 8.163 0.694 RESID 118 (E): N 117.750 117.750 121.481 -3.731 RESID 118 (E): H 7.670 7.670 8.393 -0.723 RESID 120 (L): N 118.400 118.400 120.749 -2.349 RESID 120 (L): H 8.543 8.543 7.933 0.610 RESID 121 (N): N 115.130 115.130 118.589 -3.459 RESID 121 (N): H 8.605 8.605 8.005 0.600 RESID 122 (K): N 119.730 119.730 120.571 -0.841 RESID 122 (K): H 7.585 7.585 7.915 -0.330 RESID 123 (I): N 120.980 120.980 117.703 3.277 RESID 123 (I): H 7.385 7.385 8.147 -0.762 RESID 124 (F): N 117.660 117.660 117.054 0.606 RESID 124 (F): H 9.111 9.111 8.182 0.929 RESID 125 (E): N 119.190 119.190 120.153 -0.963 RESID 125 (E): H 8.330 8.330 7.852 0.478 RESID 126 (K): N 121.310 121.310 121.042 0.268 RESID 126 (K): H 8.317 8.317 8.086 0.231 RESID 128 (G): N 110.530 110.530 106.632 3.898 RESID 128 (G): H 7.966 7.966 7.745 0.221 RESID 129 (M): N 124.430 124.430 118.133 6.297 RESID 129 (M): H 8.432 8.432 8.182 0.250 N HA C CA CB H RESID 4 (K): -5.725 ----- ----- ----- ----- -0.252 RESID 5 (E): 2.800 ----- ----- ----- ----- 0.589 RESID 6 (L): 2.645 ----- ----- ----- ----- 0.838 RESID 7 (K): 3.934 ----- ----- ----- ----- 0.384 RESID 8 (F): 14.143 ----- ----- ----- ----- 1.686 RESID 9 (L): 1.671 ----- ----- ----- ----- 1.367 RESID 10 (V): 8.629 ----- ----- ----- ----- 0.663 RESID 11 (V): 7.333 ----- ----- ----- ----- 1.300 RESID 12 (D): -0.075 ----- ----- ----- ----- 0.464 RESID 13 (D): 6.998 ----- ----- ----- ----- 0.712 RESID 15 (S): 11.205 ----- ----- ----- ----- 1.417 RESID 16 (T): 2.242 ----- ----- ----- ----- -1.193 RESID 17 (M): 0.914 ----- ----- ----- ----- -1.524 RESID 18 (R): -3.258 ----- ----- ----- ----- -0.234 RESID 19 (R): -2.448 ----- ----- ----- ----- -0.936 RESID 20 (I): 2.065 ----- ----- ----- ----- -0.479 RESID 21 (V): -0.793 ----- ----- ----- ----- 0.322 RESID 22 (R): 0.130 ----- ----- ----- ----- 0.547 RESID 24 (L): 2.838 ----- ----- ----- ----- 0.507 RESID 26 (K): 0.525 ----- ----- ----- ----- -0.020 RESID 27 (E): 3.403 ----- ----- ----- ----- -0.478 RESID 28 (L): 0.067 ----- ----- ----- ----- -0.727 RESID 29 (G): 23.823 ----- ----- ----- ----- 0.092 RESID 30 (F): 0.979 ----- ----- ----- ----- 0.760 RESID 31 (N): -4.756 ----- ----- ----- ----- -0.302 RESID 33 (V): 7.137 ----- ----- ----- ----- -1.200 RESID 34 (E): 7.363 ----- ----- ----- ----- 1.396 RESID 36 (A): -5.651 ----- ----- ----- ----- 0.798 RESID 37 (E): -10.183 ----- ----- ----- ----- 0.554 RESID 38 (D): 13.982 ----- ----- ----- ----- -0.758 RESID 39 (G): 15.651 ----- ----- ----- ----- 0.426 RESID 40 (V): 3.072 ----- ----- ----- ----- -0.044 RESID 41 (D): 2.426 ----- ----- ----- ----- 0.196 RESID 42 (A): -5.634 ----- ----- ----- ----- 0.985 RESID 43 (L): -1.762 ----- ----- ----- ----- 0.617 RESID 46 (L): -2.059 ----- ----- ----- ----- 0.638 RESID 47 (Q): -1.824 ----- ----- ----- ----- -0.208 RESID 48 (A): -2.285 ----- ----- ----- ----- -0.667 RESID 49 (G): 17.604 ----- ----- ----- ----- -0.636 RESID 50 (G): 14.643 ----- ----- ----- ----- -0.172 RESID 51 (Y): -2.351 ----- ----- ----- ----- -0.217 RESID 52 (G): 22.941 ----- ----- ----- ----- 1.596 RESID 53 (F): 0.721 ----- ----- ----- ----- -0.547 RESID 54 (V): 5.777 ----- ----- ----- ----- 0.038 RESID 55 (I): 9.482 ----- ----- ----- ----- 1.026 RESID 56 (S): -1.523 ----- ----- ----- ----- 0.782 RESID 57 (D): 9.887 ----- ----- ----- ----- 1.183 RESID 59 (N): -3.866 ----- ----- ----- ----- 0.478 RESID 62 (N): -6.493 ----- ----- ----- ----- 0.828 RESID 63 (M): 3.065 ----- ----- ----- ----- 0.560 RESID 64 (D): 6.659 ----- ----- ----- ----- 0.182 RESID 66 (L): -0.168 ----- ----- ----- ----- -0.802 RESID 67 (E): -4.993 ----- ----- ----- ----- -0.130 RESID 68 (L): 4.954 ----- ----- ----- ----- 0.262 RESID 69 (L): -0.423 ----- ----- ----- ----- 0.573 RESID 70 (K): -4.263 ----- ----- ----- ----- -0.108 RESID 71 (T): 3.556 ----- ----- ----- ----- 0.319 RESID 72 (I): 3.317 ----- ----- ----- ----- 0.935 RESID 73 (R): -5.469 ----- ----- ----- ----- -0.248 RESID 74 (A): -3.586 ----- ----- ----- ----- -0.953 RESID 75 (D): 1.289 ----- ----- ----- ----- -0.412 RESID 76 (G): 5.480 ----- ----- ----- ----- 0.508 RESID 77 (A): 2.475 ----- ----- ----- ----- 0.749 RESID 78 (M): -1.171 ----- ----- ----- ----- 0.399 RESID 79 (S): -1.044 ----- ----- ----- ----- -0.031 RESID 80 (A): 1.310 ----- ----- ----- ----- 0.197 RESID 81 (L): 3.651 ----- ----- ----- ----- 0.429 RESID 83 (V): -5.118 ----- ----- ----- ----- -0.835 RESID 84 (L): 14.967 ----- ----- ----- ----- 1.209 RESID 85 (M): 10.490 ----- ----- ----- ----- -0.689 RESID 86 (V): 2.172 ----- ----- ----- ----- 1.565 RESID 87 (T): 2.028 ----- ----- ----- ----- 0.082 RESID 88 (A): 3.012 ----- ----- ----- ----- 1.091 RESID 90 (A): 6.050 ----- ----- ----- ----- 1.341 RESID 91 (K): 2.066 ----- ----- ----- ----- -0.776 RESID 93 (E): -3.179 ----- ----- ----- ----- 1.266 RESID 94 (N): -3.765 ----- ----- ----- ----- -1.252 RESID 95 (I): -1.265 ----- ----- ----- ----- -0.580 RESID 96 (I): -3.194 ----- ----- ----- ----- 0.071 RESID 97 (A): -2.234 ----- ----- ----- ----- -0.454 RESID 98 (A): -3.774 ----- ----- ----- ----- 0.294 RESID 100 (Q): -1.000 ----- ----- ----- ----- 1.347 RESID 101 (A): -4.075 ----- ----- ----- ----- -0.164 RESID 103 (A): 3.132 ----- ----- ----- ----- 0.691 RESID 104 (S): -0.157 ----- ----- ----- ----- 1.643 RESID 105 (G): 18.149 ----- ----- ----- ----- 0.009 RESID 106 (Y): 0.544 ----- ----- ----- ----- 0.570 RESID 108 (V): 10.352 ----- ----- ----- ----- 0.030 RESID 109 (K): 3.474 ----- ----- ----- ----- 0.697 RESID 112 (T): 17.012 ----- ----- ----- ----- -0.350 RESID 113 (A): -6.839 ----- ----- ----- ----- 0.437 RESID 114 (A): -2.715 ----- ----- ----- ----- -0.003 RESID 116 (L): -3.402 ----- ----- ----- ----- 0.276 RESID 117 (E): 0.286 ----- ----- ----- ----- 0.694 RESID 118 (E): -3.731 ----- ----- ----- ----- -0.723 RESID 120 (L): -2.349 ----- ----- ----- ----- 0.610 RESID 121 (N): -3.459 ----- ----- ----- ----- 0.600 RESID 122 (K): -0.841 ----- ----- ----- ----- -0.330 RESID 123 (I): 3.277 ----- ----- ----- ----- -0.762 RESID 124 (F): 0.606 ----- ----- ----- ----- 0.929 RESID 125 (E): -0.963 ----- ----- ----- ----- 0.478 RESID 126 (K): 0.268 ----- ----- ----- ----- 0.231 RESID 128 (G): 3.898 ----- ----- ----- ----- 0.221 RESID 129 (M): 6.297 ----- ----- ----- ----- 0.250 DATA CS_STAT_INFO N RMS: 6.857 ppm Count: 105 Average Difference: -2.267 +/- 6.503 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 105 Average Difference: -0.240 +/- 0.719 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 127.159 -5.769 RESID 3 (D): H 8.589 8.589 8.824 -0.235 RESID 4 (K): N 122.470 122.470 126.375 -3.905 RESID 4 (K): H 8.529 8.529 8.425 0.104 RESID 5 (E): N 119.020 119.020 123.720 -4.700 RESID 5 (E): H 8.702 8.702 8.890 -0.188 RESID 6 (L): N 124.230 124.230 121.744 2.486 RESID 6 (L): H 7.530 7.530 7.862 -0.332 RESID 7 (K): N 126.090 126.090 119.773 6.317 RESID 7 (K): H 8.486 8.486 7.241 1.245 RESID 8 (F): N 128.540 128.540 117.864 10.676 RESID 8 (F): H 9.206 9.206 6.836 2.370 RESID 9 (L): N 121.920 121.920 120.969 0.951 RESID 9 (L): H 8.827 8.827 7.514 1.313 RESID 10 (V): N 127.280 127.280 119.951 7.329 RESID 10 (V): H 8.983 8.983 8.505 0.478 RESID 11 (V): N 127.250 127.250 120.052 7.198 RESID 11 (V): H 9.251 9.251 8.291 0.960 RESID 12 (D): N 123.770 123.770 123.975 -0.205 RESID 12 (D): H 8.144 8.144 7.616 0.528 RESID 13 (D): N 124.940 124.940 118.459 6.481 RESID 13 (D): H 9.709 9.709 8.632 1.077 RESID 15 (S): N 126.800 126.800 115.728 11.072 RESID 15 (S): H 9.493 9.493 8.204 1.289 RESID 16 (T): N 116.700 116.700 114.540 2.160 RESID 16 (T): H 7.372 7.372 8.999 -1.627 RESID 17 (M): N 119.000 119.000 118.186 0.814 RESID 17 (M): H 6.326 6.326 7.958 -1.632 RESID 18 (R): N 116.670 116.670 119.998 -3.328 RESID 18 (R): H 7.515 7.515 7.823 -0.308 RESID 19 (R): N 116.980 116.980 119.484 -2.504 RESID 19 (R): H 7.638 7.638 8.663 -1.025 RESID 20 (I): N 120.790 120.790 118.790 2.000 RESID 20 (I): H 7.789 7.789 8.328 -0.539 RESID 21 (V): N 119.340 119.340 120.154 -0.814 RESID 21 (V): H 8.389 8.389 8.101 0.288 RESID 22 (R): N 119.430 119.430 119.330 0.100 RESID 22 (R): H 8.622 8.622 8.104 0.518 RESID 24 (L): N 123.390 123.390 120.573 2.817 RESID 24 (L): H 8.490 8.490 7.996 0.494 RESID 26 (K): N 120.620 120.620 120.883 -0.263 RESID 26 (K): H 7.932 7.932 8.014 -0.082 RESID 27 (E): N 122.290 122.290 118.897 3.393 RESID 27 (E): H 7.985 7.985 8.468 -0.483 RESID 28 (L): N 117.210 117.210 117.142 0.068 RESID 28 (L): H 7.431 7.431 8.158 -0.727 RESID 29 (G): N 128.170 128.170 104.361 23.809 RESID 29 (G): H 7.735 7.735 7.647 0.088 RESID 30 (F): N 121.140 121.140 120.175 0.965 RESID 30 (F): H 8.188 8.188 7.432 0.756 RESID 31 (N): N 118.220 118.220 122.977 -4.757 RESID 31 (N): H 8.305 8.305 8.609 -0.304 RESID 33 (V): N 122.030 122.030 114.904 7.126 RESID 33 (V): H 7.522 7.522 8.723 -1.201 RESID 34 (E): N 126.880 126.880 119.521 7.359 RESID 34 (E): H 9.124 9.124 7.730 1.394 RESID 36 (A): N 120.500 120.500 126.160 -5.660 RESID 36 (A): H 8.878 8.878 8.080 0.798 RESID 37 (E): N 117.420 117.420 127.605 -10.185 RESID 37 (E): H 9.476 9.476 8.921 0.554 RESID 38 (D): N 131.500 131.500 117.458 14.042 RESID 38 (D): H 7.450 7.450 8.116 -0.666 RESID 39 (G): N 124.390 124.390 107.608 16.782 RESID 39 (G): H 8.148 8.148 7.805 0.343 RESID 40 (V): N 122.620 122.620 120.019 2.601 RESID 40 (V): H 7.962 7.962 8.137 -0.175 RESID 41 (D): N 121.110 121.110 119.492 1.618 RESID 41 (D): H 8.518 8.518 8.318 0.200 RESID 42 (A): N 116.970 116.970 122.789 -5.819 RESID 42 (A): H 8.337 8.337 7.323 1.014 RESID 43 (L): N 118.280 118.280 120.050 -1.770 RESID 43 (L): H 8.121 8.121 7.510 0.611 RESID 46 (L): N 118.530 118.530 120.555 -2.025 RESID 46 (L): H 8.748 8.748 8.145 0.603 RESID 47 (Q): N 116.820 116.820 118.653 -1.833 RESID 47 (Q): H 7.865 7.865 8.079 -0.214 RESID 48 (A): N 120.460 120.460 122.741 -2.281 RESID 48 (A): H 7.611 7.611 8.273 -0.662 RESID 49 (G): N 126.280 126.280 108.503 17.777 RESID 49 (G): H 7.574 7.574 8.146 -0.572 RESID 50 (G): N 125.810 125.810 110.828 14.982 RESID 50 (G): H 8.367 8.367 8.492 -0.125 RESID 51 (Y): N 118.740 118.740 121.040 -2.300 RESID 51 (Y): H 8.126 8.126 8.307 -0.181 RESID 52 (G): N 128.900 128.900 105.875 23.025 RESID 52 (G): H 9.556 9.556 7.873 1.683 RESID 53 (F): N 121.380 121.380 120.427 0.953 RESID 53 (F): H 7.527 7.527 7.759 -0.232 RESID 54 (V): N 127.150 127.150 121.539 5.611 RESID 54 (V): H 8.246 8.246 8.200 0.046 RESID 55 (I): N 128.130 128.130 118.881 9.249 RESID 55 (I): H 9.235 9.235 8.250 0.985 RESID 56 (S): N 118.200 118.200 119.291 -1.091 RESID 56 (S): H 8.678 8.678 7.862 0.816 RESID 57 (D): N 127.290 127.290 117.193 10.097 RESID 57 (D): H 8.412 8.412 7.388 1.024 RESID 59 (N): N 116.980 116.980 120.241 -3.261 RESID 59 (N): H 8.716 8.716 8.350 0.366 RESID 62 (N): N 112.140 112.140 118.783 -6.643 RESID 62 (N): H 8.598 8.598 7.869 0.729 RESID 63 (M): N 122.950 122.950 119.525 3.425 RESID 63 (M): H 9.192 9.192 8.611 0.581 RESID 64 (D): N 126.540 126.540 119.470 7.070 RESID 64 (D): H 8.518 8.518 8.356 0.162 RESID 66 (L): N 121.870 121.870 122.158 -0.288 RESID 66 (L): H 7.733 7.733 8.536 -0.803 RESID 67 (E): N 119.470 119.470 124.464 -4.994 RESID 67 (E): H 8.085 8.085 8.217 -0.132 RESID 68 (L): N 123.910 123.910 118.655 5.255 RESID 68 (L): H 8.299 8.299 7.974 0.325 RESID 69 (L): N 120.640 120.640 121.052 -0.412 RESID 69 (L): H 8.249 8.249 7.676 0.573 RESID 70 (K): N 116.080 116.080 120.270 -4.190 RESID 70 (K): H 8.400 8.400 8.520 -0.120 RESID 71 (T): N 117.490 117.490 114.057 3.433 RESID 71 (T): H 8.028 8.028 7.733 0.295 RESID 72 (I): N 123.640 123.640 120.485 3.155 RESID 72 (I): H 8.459 8.459 7.517 0.942 RESID 73 (R): N 113.350 113.350 118.823 -5.473 RESID 73 (R): H 8.112 8.112 8.359 -0.247 RESID 74 (A): N 118.900 118.900 122.496 -3.596 RESID 74 (A): H 7.286 7.286 8.238 -0.952 RESID 75 (D): N 121.870 121.870 120.586 1.284 RESID 75 (D): H 7.399 7.399 7.809 -0.410 RESID 76 (G): N 112.230 112.230 106.763 5.467 RESID 76 (G): H 8.728 8.728 8.219 0.509 RESID 77 (A): N 121.970 121.970 119.503 2.467 RESID 77 (A): H 8.558 8.558 7.808 0.750 RESID 78 (M): N 116.180 116.180 117.359 -1.179 RESID 78 (M): H 8.477 8.477 8.076 0.401 RESID 79 (S): N 112.910 112.910 113.956 -1.046 RESID 79 (S): H 7.436 7.436 7.468 -0.032 RESID 80 (A): N 123.080 123.080 121.775 1.305 RESID 80 (A): H 8.246 8.246 8.045 0.201 RESID 81 (L): N 124.130 124.130 120.481 3.649 RESID 81 (L): H 7.816 7.816 7.387 0.429 RESID 83 (V): N 118.860 118.860 123.987 -5.127 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.490 14.960 RESID 84 (L): H 9.135 9.135 7.927 1.208 RESID 85 (M): N 124.080 124.080 113.605 10.475 RESID 85 (M): H 7.855 7.855 8.545 -0.690 RESID 86 (V): N 124.810 124.810 122.639 2.171 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.528 2.032 RESID 87 (T): H 8.715 8.715 8.632 0.083 RESID 88 (A): N 125.460 125.460 122.449 3.011 RESID 88 (A): H 8.807 8.807 7.722 1.085 RESID 90 (A): N 129.990 129.990 123.947 6.043 RESID 90 (A): H 9.090 9.090 7.752 1.338 RESID 91 (K): N 121.030 121.030 118.963 2.067 RESID 91 (K): H 7.197 7.197 7.974 -0.777 RESID 93 (E): N 116.280 116.280 119.462 -3.182 RESID 93 (E): H 9.648 9.648 8.386 1.262 RESID 94 (N): N 117.030 117.030 120.798 -3.768 RESID 94 (N): H 7.116 7.116 8.378 -1.262 RESID 95 (I): N 121.110 121.110 122.384 -1.274 RESID 95 (I): H 7.546 7.546 8.135 -0.589 RESID 96 (I): N 117.160 117.160 120.360 -3.200 RESID 96 (I): H 8.172 8.172 8.112 0.060 RESID 97 (A): N 120.060 120.060 122.299 -2.239 RESID 97 (A): H 7.541 7.541 7.997 -0.456 RESID 98 (A): N 119.150 119.150 122.943 -3.793 RESID 98 (A): H 8.524 8.524 8.238 0.286 RESID 100 (Q): N 118.210 118.210 119.192 -0.982 RESID 100 (Q): H 8.974 8.974 7.630 1.344 RESID 101 (A): N 117.990 117.990 122.059 -4.069 RESID 101 (A): H 7.624 7.624 7.788 -0.164 RESID 103 (A): N 123.640 123.640 120.505 3.135 RESID 103 (A): H 8.726 8.726 8.032 0.694 RESID 104 (S): N 115.000 115.000 115.131 -0.131 RESID 104 (S): H 9.114 9.114 7.467 1.647 RESID 105 (G): N 125.250 125.250 107.111 18.139 RESID 105 (G): H 7.442 7.442 7.449 -0.007 RESID 106 (Y): N 118.860 118.860 118.171 0.689 RESID 106 (Y): H 8.524 8.524 7.864 0.660 RESID 108 (V): N 127.360 127.360 116.983 10.377 RESID 108 (V): H 8.089 8.089 8.013 0.076 RESID 109 (K): N 123.480 123.480 119.992 3.488 RESID 109 (K): H 8.376 8.376 7.666 0.710 RESID 112 (T): N 130.470 130.470 113.466 17.004 RESID 112 (T): H 7.916 7.916 8.267 -0.351 RESID 113 (A): N 122.650 122.650 129.498 -6.848 RESID 113 (A): H 9.188 9.188 8.752 0.436 RESID 114 (A): N 118.690 118.690 121.404 -2.714 RESID 114 (A): H 8.212 8.212 8.217 -0.005 RESID 116 (L): N 121.770 121.770 125.067 -3.297 RESID 116 (L): H 8.235 8.235 7.935 0.300 RESID 117 (E): N 119.060 119.060 118.764 0.296 RESID 117 (E): H 8.857 8.857 8.167 0.690 RESID 118 (E): N 117.750 117.750 121.481 -3.731 RESID 118 (E): H 7.670 7.670 8.396 -0.726 RESID 120 (L): N 118.400 118.400 120.758 -2.358 RESID 120 (L): H 8.543 8.543 7.935 0.608 RESID 121 (N): N 115.130 115.130 118.584 -3.454 RESID 121 (N): H 8.605 8.605 8.003 0.602 RESID 122 (K): N 119.730 119.730 120.559 -0.829 RESID 122 (K): H 7.585 7.585 7.918 -0.333 RESID 123 (I): N 120.980 120.980 117.714 3.266 RESID 123 (I): H 7.385 7.385 8.152 -0.767 RESID 124 (F): N 117.660 117.660 117.049 0.611 RESID 124 (F): H 9.111 9.111 8.184 0.927 RESID 125 (E): N 119.190 119.190 120.163 -0.973 RESID 125 (E): H 8.330 8.330 7.854 0.476 RESID 126 (K): N 121.310 121.310 121.038 0.272 RESID 126 (K): H 8.317 8.317 8.089 0.228 RESID 128 (G): N 110.530 110.530 106.848 3.682 RESID 128 (G): H 7.966 7.966 7.809 0.157 RESID 129 (M): N 124.430 124.430 118.173 6.257 RESID 129 (M): H 8.432 8.432 8.190 0.242 N HA C CA CB H RESID 4 (K): -3.905 ----- ----- ----- ----- 0.104 RESID 5 (E): -4.700 ----- ----- ----- ----- -0.188 RESID 6 (L): 2.486 ----- ----- ----- ----- -0.332 RESID 7 (K): 6.317 ----- ----- ----- ----- 1.245 RESID 8 (F): 10.676 ----- ----- ----- ----- 2.370 RESID 9 (L): 0.951 ----- ----- ----- ----- 1.313 RESID 10 (V): 7.329 ----- ----- ----- ----- 0.478 RESID 11 (V): 7.198 ----- ----- ----- ----- 0.960 RESID 12 (D): -0.205 ----- ----- ----- ----- 0.528 RESID 13 (D): 6.481 ----- ----- ----- ----- 1.077 RESID 15 (S): 11.072 ----- ----- ----- ----- 1.289 RESID 16 (T): 2.160 ----- ----- ----- ----- -1.627 RESID 17 (M): 0.814 ----- ----- ----- ----- -1.632 RESID 18 (R): -3.328 ----- ----- ----- ----- -0.308 RESID 19 (R): -2.504 ----- ----- ----- ----- -1.025 RESID 20 (I): 2.000 ----- ----- ----- ----- -0.539 RESID 21 (V): -0.814 ----- ----- ----- ----- 0.288 RESID 22 (R): 0.100 ----- ----- ----- ----- 0.518 RESID 24 (L): 2.817 ----- ----- ----- ----- 0.494 RESID 26 (K): -0.263 ----- ----- ----- ----- -0.082 RESID 27 (E): 3.393 ----- ----- ----- ----- -0.483 RESID 28 (L): 0.068 ----- ----- ----- ----- -0.727 RESID 29 (G): 23.809 ----- ----- ----- ----- 0.088 RESID 30 (F): 0.965 ----- ----- ----- ----- 0.756 RESID 31 (N): -4.757 ----- ----- ----- ----- -0.304 RESID 33 (V): 7.126 ----- ----- ----- ----- -1.201 RESID 34 (E): 7.359 ----- ----- ----- ----- 1.394 RESID 36 (A): -5.660 ----- ----- ----- ----- 0.798 RESID 37 (E): -10.185 ----- ----- ----- ----- 0.554 RESID 38 (D): 14.042 ----- ----- ----- ----- -0.666 RESID 39 (G): 16.782 ----- ----- ----- ----- 0.343 RESID 40 (V): 2.601 ----- ----- ----- ----- -0.175 RESID 41 (D): 1.618 ----- ----- ----- ----- 0.200 RESID 42 (A): -5.819 ----- ----- ----- ----- 1.014 RESID 43 (L): -1.770 ----- ----- ----- ----- 0.611 RESID 46 (L): -2.025 ----- ----- ----- ----- 0.603 RESID 47 (Q): -1.833 ----- ----- ----- ----- -0.214 RESID 48 (A): -2.281 ----- ----- ----- ----- -0.662 RESID 49 (G): 17.777 ----- ----- ----- ----- -0.572 RESID 50 (G): 14.982 ----- ----- ----- ----- -0.125 RESID 51 (Y): -2.300 ----- ----- ----- ----- -0.181 RESID 52 (G): 23.025 ----- ----- ----- ----- 1.683 RESID 53 (F): 0.953 ----- ----- ----- ----- -0.232 RESID 54 (V): 5.611 ----- ----- ----- ----- 0.046 RESID 55 (I): 9.249 ----- ----- ----- ----- 0.985 RESID 56 (S): -1.091 ----- ----- ----- ----- 0.816 RESID 57 (D): 10.097 ----- ----- ----- ----- 1.024 RESID 59 (N): -3.261 ----- ----- ----- ----- 0.366 RESID 62 (N): -6.643 ----- ----- ----- ----- 0.729 RESID 63 (M): 3.425 ----- ----- ----- ----- 0.581 RESID 64 (D): 7.070 ----- ----- ----- ----- 0.162 RESID 66 (L): -0.288 ----- ----- ----- ----- -0.803 RESID 67 (E): -4.994 ----- ----- ----- ----- -0.132 RESID 68 (L): 5.255 ----- ----- ----- ----- 0.325 RESID 69 (L): -0.412 ----- ----- ----- ----- 0.573 RESID 70 (K): -4.190 ----- ----- ----- ----- -0.120 RESID 71 (T): 3.433 ----- ----- ----- ----- 0.295 RESID 72 (I): 3.155 ----- ----- ----- ----- 0.942 RESID 73 (R): -5.473 ----- ----- ----- ----- -0.247 RESID 74 (A): -3.596 ----- ----- ----- ----- -0.952 RESID 75 (D): 1.284 ----- ----- ----- ----- -0.410 RESID 76 (G): 5.467 ----- ----- ----- ----- 0.509 RESID 77 (A): 2.467 ----- ----- ----- ----- 0.750 RESID 78 (M): -1.179 ----- ----- ----- ----- 0.401 RESID 79 (S): -1.046 ----- ----- ----- ----- -0.032 RESID 80 (A): 1.305 ----- ----- ----- ----- 0.201 RESID 81 (L): 3.649 ----- ----- ----- ----- 0.429 RESID 83 (V): -5.127 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.960 ----- ----- ----- ----- 1.208 RESID 85 (M): 10.475 ----- ----- ----- ----- -0.690 RESID 86 (V): 2.171 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.032 ----- ----- ----- ----- 0.083 RESID 88 (A): 3.011 ----- ----- ----- ----- 1.085 RESID 90 (A): 6.043 ----- ----- ----- ----- 1.338 RESID 91 (K): 2.067 ----- ----- ----- ----- -0.777 RESID 93 (E): -3.182 ----- ----- ----- ----- 1.262 RESID 94 (N): -3.768 ----- ----- ----- ----- -1.262 RESID 95 (I): -1.274 ----- ----- ----- ----- -0.589 RESID 96 (I): -3.200 ----- ----- ----- ----- 0.060 RESID 97 (A): -2.239 ----- ----- ----- ----- -0.456 RESID 98 (A): -3.793 ----- ----- ----- ----- 0.286 RESID 100 (Q): -0.982 ----- ----- ----- ----- 1.344 RESID 101 (A): -4.069 ----- ----- ----- ----- -0.164 RESID 103 (A): 3.135 ----- ----- ----- ----- 0.694 RESID 104 (S): -0.131 ----- ----- ----- ----- 1.647 RESID 105 (G): 18.139 ----- ----- ----- ----- -0.007 RESID 106 (Y): 0.689 ----- ----- ----- ----- 0.660 RESID 108 (V): 10.377 ----- ----- ----- ----- 0.076 RESID 109 (K): 3.488 ----- ----- ----- ----- 0.710 RESID 112 (T): 17.004 ----- ----- ----- ----- -0.351 RESID 113 (A): -6.848 ----- ----- ----- ----- 0.436 RESID 114 (A): -2.714 ----- ----- ----- ----- -0.005 RESID 116 (L): -3.297 ----- ----- ----- ----- 0.300 RESID 117 (E): 0.296 ----- ----- ----- ----- 0.690 RESID 118 (E): -3.731 ----- ----- ----- ----- -0.726 RESID 120 (L): -2.358 ----- ----- ----- ----- 0.608 RESID 121 (N): -3.454 ----- ----- ----- ----- 0.602 RESID 122 (K): -0.829 ----- ----- ----- ----- -0.333 RESID 123 (I): 3.266 ----- ----- ----- ----- -0.767 RESID 124 (F): 0.611 ----- ----- ----- ----- 0.927 RESID 125 (E): -0.973 ----- ----- ----- ----- 0.476 RESID 126 (K): 0.272 ----- ----- ----- ----- 0.228 RESID 128 (G): 3.682 ----- ----- ----- ----- 0.157 RESID 129 (M): 6.257 ----- ----- ----- ----- 0.242 DATA CS_STAT_INFO N RMS: 6.847 ppm Count: 105 Average Difference: -2.115 +/- 6.544 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.776 ppm Count: 105 Average Difference: -0.222 +/- 0.747 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 123.978 -2.588 RESID 3 (D): H 8.589 8.589 8.446 0.143 RESID 4 (K): N 122.470 122.470 127.169 -4.699 RESID 4 (K): H 8.529 8.529 8.605 -0.076 RESID 5 (E): N 119.020 119.020 124.643 -5.623 RESID 5 (E): H 8.702 8.702 8.821 -0.119 RESID 6 (L): N 124.230 124.230 120.037 4.193 RESID 6 (L): H 7.530 7.530 7.834 -0.304 RESID 7 (K): N 126.090 126.090 120.088 6.002 RESID 7 (K): H 8.486 8.486 7.811 0.675 RESID 8 (F): N 128.540 128.540 115.316 13.224 RESID 8 (F): H 9.206 9.206 7.170 2.036 RESID 9 (L): N 121.920 121.920 121.789 0.131 RESID 9 (L): H 8.827 8.827 7.121 1.706 RESID 10 (V): N 127.280 127.280 118.899 8.381 RESID 10 (V): H 8.983 8.983 8.697 0.286 RESID 11 (V): N 127.250 127.250 119.392 7.858 RESID 11 (V): H 9.251 9.251 8.259 0.992 RESID 12 (D): N 123.770 123.770 124.269 -0.499 RESID 12 (D): H 8.144 8.144 7.578 0.566 RESID 13 (D): N 124.940 124.940 118.631 6.309 RESID 13 (D): H 9.709 9.709 8.712 0.997 RESID 15 (S): N 126.800 126.800 115.534 11.266 RESID 15 (S): H 9.493 9.493 8.089 1.404 RESID 16 (T): N 116.700 116.700 114.464 2.236 RESID 16 (T): H 7.372 7.372 8.562 -1.190 RESID 17 (M): N 119.000 119.000 118.078 0.922 RESID 17 (M): H 6.326 6.326 7.830 -1.504 RESID 18 (R): N 116.670 116.670 119.938 -3.268 RESID 18 (R): H 7.515 7.515 7.750 -0.235 RESID 19 (R): N 116.980 116.980 119.421 -2.441 RESID 19 (R): H 7.638 7.638 8.580 -0.942 RESID 20 (I): N 120.790 120.790 118.740 2.050 RESID 20 (I): H 7.789 7.789 8.277 -0.488 RESID 21 (V): N 119.340 119.340 120.120 -0.780 RESID 21 (V): H 8.389 8.389 8.072 0.317 RESID 22 (R): N 119.430 119.430 119.320 0.110 RESID 22 (R): H 8.622 8.622 8.080 0.542 RESID 24 (L): N 123.390 123.390 120.542 2.848 RESID 24 (L): H 8.490 8.490 7.988 0.502 RESID 26 (K): N 120.620 120.620 120.094 0.526 RESID 26 (K): H 7.932 7.932 7.961 -0.029 RESID 27 (E): N 122.290 122.290 118.894 3.396 RESID 27 (E): H 7.985 7.985 8.461 -0.476 RESID 28 (L): N 117.210 117.210 117.140 0.070 RESID 28 (L): H 7.431 7.431 8.157 -0.726 RESID 29 (G): N 128.170 128.170 104.368 23.802 RESID 29 (G): H 7.735 7.735 7.644 0.091 RESID 30 (F): N 121.140 121.140 119.999 1.141 RESID 30 (F): H 8.188 8.188 7.423 0.765 RESID 31 (N): N 118.220 118.220 122.952 -4.732 RESID 31 (N): H 8.305 8.305 8.607 -0.302 RESID 33 (V): N 122.030 122.030 114.890 7.140 RESID 33 (V): H 7.522 7.522 8.723 -1.201 RESID 34 (E): N 126.880 126.880 119.511 7.369 RESID 34 (E): H 9.124 9.124 7.730 1.394 RESID 36 (A): N 120.500 120.500 126.408 -5.908 RESID 36 (A): H 8.878 8.878 8.112 0.766 RESID 37 (E): N 117.420 117.420 127.602 -10.182 RESID 37 (E): H 9.476 9.476 8.921 0.555 RESID 38 (D): N 131.500 131.500 117.540 13.960 RESID 38 (D): H 7.450 7.450 8.204 -0.754 RESID 39 (G): N 124.390 124.390 108.351 16.039 RESID 39 (G): H 8.148 8.148 7.759 0.389 RESID 40 (V): N 122.620 122.620 119.727 2.893 RESID 40 (V): H 7.962 7.962 8.037 -0.075 RESID 41 (D): N 121.110 121.110 119.228 1.882 RESID 41 (D): H 8.518 8.518 8.297 0.221 RESID 42 (A): N 116.970 116.970 122.717 -5.747 RESID 42 (A): H 8.337 8.337 7.315 1.022 RESID 43 (L): N 118.280 118.280 120.045 -1.765 RESID 43 (L): H 8.121 8.121 7.506 0.615 RESID 46 (L): N 118.530 118.530 120.070 -1.540 RESID 46 (L): H 8.748 8.748 8.098 0.650 RESID 47 (Q): N 116.820 116.820 118.647 -1.827 RESID 47 (Q): H 7.865 7.865 8.072 -0.207 RESID 48 (A): N 120.460 120.460 122.740 -2.280 RESID 48 (A): H 7.611 7.611 8.273 -0.662 RESID 49 (G): N 126.280 126.280 108.651 17.629 RESID 49 (G): H 7.574 7.574 8.193 -0.619 RESID 50 (G): N 125.810 125.810 110.852 14.958 RESID 50 (G): H 8.367 8.367 8.481 -0.114 RESID 51 (Y): N 118.740 118.740 121.060 -2.320 RESID 51 (Y): H 8.126 8.126 8.313 -0.187 RESID 52 (G): N 128.900 128.900 105.927 22.973 RESID 52 (G): H 9.556 9.556 7.923 1.633 RESID 53 (F): N 121.380 121.380 120.665 0.715 RESID 53 (F): H 7.527 7.527 8.014 -0.487 RESID 54 (V): N 127.150 127.150 121.455 5.695 RESID 54 (V): H 8.246 8.246 8.224 0.022 RESID 55 (I): N 128.130 128.130 118.695 9.435 RESID 55 (I): H 9.235 9.235 8.152 1.083 RESID 56 (S): N 118.200 118.200 119.461 -1.261 RESID 56 (S): H 8.678 8.678 7.749 0.929 RESID 57 (D): N 127.290 127.290 116.710 10.580 RESID 57 (D): H 8.412 8.412 6.896 1.516 RESID 59 (N): N 116.980 116.980 119.562 -2.582 RESID 59 (N): H 8.716 8.716 8.040 0.676 RESID 62 (N): N 112.140 112.140 118.897 -6.757 RESID 62 (N): H 8.598 8.598 7.826 0.772 RESID 63 (M): N 122.950 122.950 120.104 2.846 RESID 63 (M): H 9.192 9.192 8.581 0.611 RESID 64 (D): N 126.540 126.540 119.764 6.776 RESID 64 (D): H 8.518 8.518 8.380 0.138 RESID 66 (L): N 121.870 121.870 123.030 -1.160 RESID 66 (L): H 7.733 7.733 8.449 -0.716 RESID 67 (E): N 119.470 119.470 124.458 -4.988 RESID 67 (E): H 8.085 8.085 8.214 -0.129 RESID 68 (L): N 123.910 123.910 118.958 4.952 RESID 68 (L): H 8.299 8.299 8.039 0.260 RESID 69 (L): N 120.640 120.640 121.060 -0.420 RESID 69 (L): H 8.249 8.249 7.676 0.573 RESID 70 (K): N 116.080 116.080 120.171 -4.091 RESID 70 (K): H 8.400 8.400 8.502 -0.102 RESID 71 (T): N 117.490 117.490 114.124 3.366 RESID 71 (T): H 8.028 8.028 7.730 0.298 RESID 72 (I): N 123.640 123.640 120.365 3.275 RESID 72 (I): H 8.459 8.459 7.501 0.958 RESID 73 (R): N 113.350 113.350 118.795 -5.445 RESID 73 (R): H 8.112 8.112 8.358 -0.246 RESID 74 (A): N 118.900 118.900 122.505 -3.605 RESID 74 (A): H 7.286 7.286 8.243 -0.957 RESID 75 (D): N 121.870 121.870 120.605 1.265 RESID 75 (D): H 7.399 7.399 7.811 -0.412 RESID 76 (G): N 112.230 112.230 106.755 5.475 RESID 76 (G): H 8.728 8.728 8.219 0.509 RESID 77 (A): N 121.970 121.970 119.495 2.475 RESID 77 (A): H 8.558 8.558 7.805 0.753 RESID 78 (M): N 116.180 116.180 117.352 -1.172 RESID 78 (M): H 8.477 8.477 8.074 0.403 RESID 79 (S): N 112.910 112.910 113.960 -1.050 RESID 79 (S): H 7.436 7.436 7.467 -0.031 RESID 80 (A): N 123.080 123.080 121.770 1.310 RESID 80 (A): H 8.246 8.246 8.048 0.198 RESID 81 (L): N 124.130 124.130 120.490 3.640 RESID 81 (L): H 7.816 7.816 7.386 0.430 RESID 83 (V): N 118.860 118.860 123.991 -5.131 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.498 14.952 RESID 84 (L): H 9.135 9.135 7.927 1.208 RESID 85 (M): N 124.080 124.080 113.604 10.476 RESID 85 (M): H 7.855 7.855 8.545 -0.690 RESID 86 (V): N 124.810 124.810 122.640 2.170 RESID 86 (V): H 9.198 9.198 7.636 1.562 RESID 87 (T): N 116.560 116.560 114.526 2.034 RESID 87 (T): H 8.715 8.715 8.635 0.080 RESID 88 (A): N 125.460 125.460 122.458 3.002 RESID 88 (A): H 8.807 8.807 7.726 1.081 RESID 90 (A): N 129.990 129.990 123.939 6.051 RESID 90 (A): H 9.090 9.090 7.748 1.342 RESID 91 (K): N 121.030 121.030 118.968 2.062 RESID 91 (K): H 7.197 7.197 7.978 -0.781 RESID 93 (E): N 116.280 116.280 119.466 -3.186 RESID 93 (E): H 9.648 9.648 8.385 1.263 RESID 94 (N): N 117.030 117.030 120.777 -3.747 RESID 94 (N): H 7.116 7.116 8.357 -1.241 RESID 95 (I): N 121.110 121.110 122.393 -1.283 RESID 95 (I): H 7.546 7.546 8.137 -0.591 RESID 96 (I): N 117.160 117.160 120.357 -3.197 RESID 96 (I): H 8.172 8.172 8.114 0.058 RESID 97 (A): N 120.060 120.060 122.316 -2.256 RESID 97 (A): H 7.541 7.541 8.009 -0.468 RESID 98 (A): N 119.150 119.150 122.952 -3.802 RESID 98 (A): H 8.524 8.524 8.254 0.270 RESID 100 (Q): N 118.210 118.210 119.240 -1.030 RESID 100 (Q): H 8.974 8.974 7.658 1.316 RESID 101 (A): N 117.990 117.990 122.136 -4.146 RESID 101 (A): H 7.624 7.624 7.844 -0.220 RESID 103 (A): N 123.640 123.640 120.584 3.056 RESID 103 (A): H 8.726 8.726 8.109 0.617 RESID 104 (S): N 115.000 115.000 115.211 -0.211 RESID 104 (S): H 9.114 9.114 7.553 1.561 RESID 105 (G): N 125.250 125.250 107.253 17.997 RESID 105 (G): H 7.442 7.442 7.621 -0.179 RESID 106 (Y): N 118.860 118.860 118.262 0.598 RESID 106 (Y): H 8.524 8.524 7.988 0.536 RESID 108 (V): N 127.360 127.360 117.000 10.360 RESID 108 (V): H 8.089 8.089 8.036 0.053 RESID 109 (K): N 123.480 123.480 120.015 3.465 RESID 109 (K): H 8.376 8.376 7.703 0.673 RESID 112 (T): N 130.470 130.470 113.494 16.976 RESID 112 (T): H 7.916 7.916 8.297 -0.381 RESID 113 (A): N 122.650 122.650 129.516 -6.866 RESID 113 (A): H 9.188 9.188 8.765 0.423 RESID 114 (A): N 118.690 118.690 121.424 -2.734 RESID 114 (A): H 8.212 8.212 8.228 -0.016 RESID 116 (L): N 121.770 121.770 125.149 -3.379 RESID 116 (L): H 8.235 8.235 7.972 0.263 RESID 117 (E): N 119.060 119.060 118.786 0.274 RESID 117 (E): H 8.857 8.857 8.177 0.680 RESID 118 (E): N 117.750 117.750 121.490 -3.740 RESID 118 (E): H 7.670 7.670 8.406 -0.736 RESID 120 (L): N 118.400 118.400 120.767 -2.367 RESID 120 (L): H 8.543 8.543 7.940 0.603 RESID 121 (N): N 115.130 115.130 118.588 -3.458 RESID 121 (N): H 8.605 8.605 8.007 0.598 RESID 122 (K): N 119.730 119.730 120.561 -0.831 RESID 122 (K): H 7.585 7.585 7.919 -0.334 RESID 123 (I): N 120.980 120.980 117.718 3.262 RESID 123 (I): H 7.385 7.385 8.155 -0.770 RESID 124 (F): N 117.660 117.660 117.057 0.603 RESID 124 (F): H 9.111 9.111 8.189 0.922 RESID 125 (E): N 119.190 119.190 120.161 -0.971 RESID 125 (E): H 8.330 8.330 7.852 0.478 RESID 126 (K): N 121.310 121.310 121.022 0.288 RESID 126 (K): H 8.317 8.317 8.089 0.228 RESID 128 (G): N 110.530 110.530 106.633 3.897 RESID 128 (G): H 7.966 7.966 7.745 0.221 RESID 129 (M): N 124.430 124.430 118.160 6.270 RESID 129 (M): H 8.432 8.432 8.188 0.244 N HA C CA CB H RESID 4 (K): -4.699 ----- ----- ----- ----- -0.076 RESID 5 (E): -5.623 ----- ----- ----- ----- -0.119 RESID 6 (L): 4.193 ----- ----- ----- ----- -0.304 RESID 7 (K): 6.002 ----- ----- ----- ----- 0.675 RESID 8 (F): 13.224 ----- ----- ----- ----- 2.036 RESID 9 (L): 0.131 ----- ----- ----- ----- 1.706 RESID 10 (V): 8.381 ----- ----- ----- ----- 0.286 RESID 11 (V): 7.858 ----- ----- ----- ----- 0.992 RESID 12 (D): -0.499 ----- ----- ----- ----- 0.566 RESID 13 (D): 6.309 ----- ----- ----- ----- 0.997 RESID 15 (S): 11.266 ----- ----- ----- ----- 1.404 RESID 16 (T): 2.236 ----- ----- ----- ----- -1.190 RESID 17 (M): 0.922 ----- ----- ----- ----- -1.504 RESID 18 (R): -3.268 ----- ----- ----- ----- -0.235 RESID 19 (R): -2.441 ----- ----- ----- ----- -0.942 RESID 20 (I): 2.050 ----- ----- ----- ----- -0.488 RESID 21 (V): -0.780 ----- ----- ----- ----- 0.317 RESID 22 (R): 0.110 ----- ----- ----- ----- 0.542 RESID 24 (L): 2.848 ----- ----- ----- ----- 0.502 RESID 26 (K): 0.526 ----- ----- ----- ----- -0.029 RESID 27 (E): 3.396 ----- ----- ----- ----- -0.476 RESID 28 (L): 0.070 ----- ----- ----- ----- -0.726 RESID 29 (G): 23.802 ----- ----- ----- ----- 0.091 RESID 30 (F): 1.141 ----- ----- ----- ----- 0.765 RESID 31 (N): -4.732 ----- ----- ----- ----- -0.302 RESID 33 (V): 7.140 ----- ----- ----- ----- -1.201 RESID 34 (E): 7.369 ----- ----- ----- ----- 1.394 RESID 36 (A): -5.908 ----- ----- ----- ----- 0.766 RESID 37 (E): -10.182 ----- ----- ----- ----- 0.555 RESID 38 (D): 13.960 ----- ----- ----- ----- -0.754 RESID 39 (G): 16.039 ----- ----- ----- ----- 0.389 RESID 40 (V): 2.893 ----- ----- ----- ----- -0.075 RESID 41 (D): 1.882 ----- ----- ----- ----- 0.221 RESID 42 (A): -5.747 ----- ----- ----- ----- 1.022 RESID 43 (L): -1.765 ----- ----- ----- ----- 0.615 RESID 46 (L): -1.540 ----- ----- ----- ----- 0.650 RESID 47 (Q): -1.827 ----- ----- ----- ----- -0.207 RESID 48 (A): -2.280 ----- ----- ----- ----- -0.662 RESID 49 (G): 17.629 ----- ----- ----- ----- -0.619 RESID 50 (G): 14.958 ----- ----- ----- ----- -0.114 RESID 51 (Y): -2.320 ----- ----- ----- ----- -0.187 RESID 52 (G): 22.973 ----- ----- ----- ----- 1.633 RESID 53 (F): 0.715 ----- ----- ----- ----- -0.487 RESID 54 (V): 5.695 ----- ----- ----- ----- 0.022 RESID 55 (I): 9.435 ----- ----- ----- ----- 1.083 RESID 56 (S): -1.261 ----- ----- ----- ----- 0.929 RESID 57 (D): 10.580 ----- ----- ----- ----- 1.516 RESID 59 (N): -2.582 ----- ----- ----- ----- 0.676 RESID 62 (N): -6.757 ----- ----- ----- ----- 0.772 RESID 63 (M): 2.846 ----- ----- ----- ----- 0.611 RESID 64 (D): 6.776 ----- ----- ----- ----- 0.138 RESID 66 (L): -1.160 ----- ----- ----- ----- -0.716 RESID 67 (E): -4.988 ----- ----- ----- ----- -0.129 RESID 68 (L): 4.952 ----- ----- ----- ----- 0.260 RESID 69 (L): -0.420 ----- ----- ----- ----- 0.573 RESID 70 (K): -4.091 ----- ----- ----- ----- -0.102 RESID 71 (T): 3.366 ----- ----- ----- ----- 0.298 RESID 72 (I): 3.275 ----- ----- ----- ----- 0.958 RESID 73 (R): -5.445 ----- ----- ----- ----- -0.246 RESID 74 (A): -3.605 ----- ----- ----- ----- -0.957 RESID 75 (D): 1.265 ----- ----- ----- ----- -0.412 RESID 76 (G): 5.475 ----- ----- ----- ----- 0.509 RESID 77 (A): 2.475 ----- ----- ----- ----- 0.753 RESID 78 (M): -1.172 ----- ----- ----- ----- 0.403 RESID 79 (S): -1.050 ----- ----- ----- ----- -0.031 RESID 80 (A): 1.310 ----- ----- ----- ----- 0.198 RESID 81 (L): 3.640 ----- ----- ----- ----- 0.430 RESID 83 (V): -5.131 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.952 ----- ----- ----- ----- 1.208 RESID 85 (M): 10.476 ----- ----- ----- ----- -0.690 RESID 86 (V): 2.170 ----- ----- ----- ----- 1.562 RESID 87 (T): 2.034 ----- ----- ----- ----- 0.080 RESID 88 (A): 3.002 ----- ----- ----- ----- 1.081 RESID 90 (A): 6.051 ----- ----- ----- ----- 1.342 RESID 91 (K): 2.062 ----- ----- ----- ----- -0.781 RESID 93 (E): -3.186 ----- ----- ----- ----- 1.263 RESID 94 (N): -3.747 ----- ----- ----- ----- -1.241 RESID 95 (I): -1.283 ----- ----- ----- ----- -0.591 RESID 96 (I): -3.197 ----- ----- ----- ----- 0.058 RESID 97 (A): -2.256 ----- ----- ----- ----- -0.468 RESID 98 (A): -3.802 ----- ----- ----- ----- 0.270 RESID 100 (Q): -1.030 ----- ----- ----- ----- 1.316 RESID 101 (A): -4.146 ----- ----- ----- ----- -0.220 RESID 103 (A): 3.056 ----- ----- ----- ----- 0.617 RESID 104 (S): -0.211 ----- ----- ----- ----- 1.561 RESID 105 (G): 17.997 ----- ----- ----- ----- -0.179 RESID 106 (Y): 0.598 ----- ----- ----- ----- 0.536 RESID 108 (V): 10.360 ----- ----- ----- ----- 0.053 RESID 109 (K): 3.465 ----- ----- ----- ----- 0.673 RESID 112 (T): 16.976 ----- ----- ----- ----- -0.381 RESID 113 (A): -6.866 ----- ----- ----- ----- 0.423 RESID 114 (A): -2.734 ----- ----- ----- ----- -0.016 RESID 116 (L): -3.379 ----- ----- ----- ----- 0.263 RESID 117 (E): 0.274 ----- ----- ----- ----- 0.680 RESID 118 (E): -3.740 ----- ----- ----- ----- -0.736 RESID 120 (L): -2.367 ----- ----- ----- ----- 0.603 RESID 121 (N): -3.458 ----- ----- ----- ----- 0.598 RESID 122 (K): -0.831 ----- ----- ----- ----- -0.334 RESID 123 (I): 3.262 ----- ----- ----- ----- -0.770 RESID 124 (F): 0.603 ----- ----- ----- ----- 0.922 RESID 125 (E): -0.971 ----- ----- ----- ----- 0.478 RESID 126 (K): 0.288 ----- ----- ----- ----- 0.228 RESID 128 (G): 3.897 ----- ----- ----- ----- 0.221 RESID 129 (M): 6.270 ----- ----- ----- ----- 0.244 DATA CS_STAT_INFO N RMS: 6.884 ppm Count: 105 Average Difference: -2.170 +/- 6.564 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 105 Average Difference: -0.230 +/- 0.734 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 124.436 -3.046 RESID 3 (D): H 8.589 8.589 8.602 -0.013 RESID 4 (K): N 122.470 122.470 120.029 2.441 RESID 4 (K): H 8.529 8.529 7.997 0.532 RESID 5 (E): N 119.020 119.020 112.925 6.095 RESID 5 (E): H 8.702 8.702 7.975 0.727 RESID 6 (L): N 124.230 124.230 117.912 6.318 RESID 6 (L): H 7.530 7.530 6.987 0.543 RESID 7 (K): N 126.090 126.090 121.444 4.646 RESID 7 (K): H 8.486 8.486 7.943 0.543 RESID 8 (F): N 128.540 128.540 112.744 15.796 RESID 8 (F): H 9.206 9.206 6.990 2.216 RESID 9 (L): N 121.920 121.920 121.682 0.238 RESID 9 (L): H 8.827 8.827 7.574 1.253 RESID 10 (V): N 127.280 127.280 119.338 7.942 RESID 10 (V): H 8.983 8.983 8.866 0.117 RESID 11 (V): N 127.250 127.250 120.677 6.573 RESID 11 (V): H 9.251 9.251 8.527 0.724 RESID 12 (D): N 123.770 123.770 124.901 -1.131 RESID 12 (D): H 8.144 8.144 7.875 0.269 RESID 13 (D): N 124.940 124.940 118.659 6.281 RESID 13 (D): H 9.709 9.709 9.136 0.573 RESID 15 (S): N 126.800 126.800 115.574 11.226 RESID 15 (S): H 9.493 9.493 8.084 1.409 RESID 16 (T): N 116.700 116.700 114.350 2.350 RESID 16 (T): H 7.372 7.372 8.546 -1.174 RESID 17 (M): N 119.000 119.000 118.094 0.906 RESID 17 (M): H 6.326 6.326 7.854 -1.528 RESID 18 (R): N 116.670 116.670 119.931 -3.261 RESID 18 (R): H 7.515 7.515 7.755 -0.240 RESID 19 (R): N 116.980 116.980 119.429 -2.449 RESID 19 (R): H 7.638 7.638 8.577 -0.939 RESID 20 (I): N 120.790 120.790 118.740 2.050 RESID 20 (I): H 7.789 7.789 8.273 -0.484 RESID 21 (V): N 119.340 119.340 120.119 -0.779 RESID 21 (V): H 8.389 8.389 8.075 0.314 RESID 22 (R): N 119.430 119.430 119.316 0.114 RESID 22 (R): H 8.622 8.622 8.081 0.541 RESID 24 (L): N 123.390 123.390 120.562 2.828 RESID 24 (L): H 8.490 8.490 7.983 0.507 RESID 26 (K): N 120.620 120.620 120.809 -0.189 RESID 26 (K): H 7.932 7.932 8.009 -0.077 RESID 27 (E): N 122.290 122.290 118.891 3.399 RESID 27 (E): H 7.985 7.985 8.464 -0.479 RESID 28 (L): N 117.210 117.210 117.150 0.060 RESID 28 (L): H 7.431 7.431 8.153 -0.722 RESID 29 (G): N 128.170 128.170 104.359 23.811 RESID 29 (G): H 7.735 7.735 7.643 0.092 RESID 30 (F): N 121.140 121.140 120.168 0.972 RESID 30 (F): H 8.188 8.188 7.429 0.759 RESID 31 (N): N 118.220 118.220 122.981 -4.761 RESID 31 (N): H 8.305 8.305 8.607 -0.302 RESID 33 (V): N 122.030 122.030 114.902 7.128 RESID 33 (V): H 7.522 7.522 8.721 -1.199 RESID 34 (E): N 126.880 126.880 119.518 7.362 RESID 34 (E): H 9.124 9.124 7.730 1.394 RESID 36 (A): N 120.500 120.500 126.148 -5.648 RESID 36 (A): H 8.878 8.878 8.080 0.798 RESID 37 (E): N 117.420 117.420 127.590 -10.170 RESID 37 (E): H 9.476 9.476 8.919 0.557 RESID 38 (D): N 131.500 131.500 117.410 14.090 RESID 38 (D): H 7.450 7.450 8.098 -0.648 RESID 39 (G): N 124.390 124.390 107.826 16.564 RESID 39 (G): H 8.148 8.148 7.782 0.366 RESID 40 (V): N 122.620 122.620 120.031 2.589 RESID 40 (V): H 7.962 7.962 8.129 -0.167 RESID 41 (D): N 121.110 121.110 118.838 2.272 RESID 41 (D): H 8.518 8.518 8.343 0.175 RESID 42 (A): N 116.970 116.970 122.739 -5.769 RESID 42 (A): H 8.337 8.337 7.343 0.994 RESID 43 (L): N 118.280 118.280 120.036 -1.756 RESID 43 (L): H 8.121 8.121 7.504 0.617 RESID 46 (L): N 118.530 118.530 120.540 -2.010 RESID 46 (L): H 8.748 8.748 8.100 0.648 RESID 47 (Q): N 116.820 116.820 118.620 -1.800 RESID 47 (Q): H 7.865 7.865 8.061 -0.196 RESID 48 (A): N 120.460 120.460 122.731 -2.271 RESID 48 (A): H 7.611 7.611 8.265 -0.654 RESID 49 (G): N 126.280 126.280 108.640 17.640 RESID 49 (G): H 7.574 7.574 8.178 -0.604 RESID 50 (G): N 125.810 125.810 111.239 14.571 RESID 50 (G): H 8.367 8.367 8.493 -0.126 RESID 51 (Y): N 118.740 118.740 121.035 -2.295 RESID 51 (Y): H 8.126 8.126 8.299 -0.173 RESID 52 (G): N 128.900 128.900 105.874 23.026 RESID 52 (G): H 9.556 9.556 7.901 1.655 RESID 53 (F): N 121.380 121.380 120.544 0.836 RESID 53 (F): H 7.527 7.527 7.952 -0.425 RESID 54 (V): N 127.150 127.150 121.250 5.900 RESID 54 (V): H 8.246 8.246 8.106 0.140 RESID 55 (I): N 128.130 128.130 118.734 9.396 RESID 55 (I): H 9.235 9.235 8.140 1.095 RESID 56 (S): N 118.200 118.200 119.360 -1.160 RESID 56 (S): H 8.678 8.678 7.789 0.889 RESID 57 (D): N 127.290 127.290 116.846 10.444 RESID 57 (D): H 8.412 8.412 7.097 1.315 RESID 59 (N): N 116.980 116.980 120.214 -3.234 RESID 59 (N): H 8.716 8.716 8.007 0.709 RESID 62 (N): N 112.140 112.140 116.952 -4.812 RESID 62 (N): H 8.598 8.598 7.759 0.839 RESID 63 (M): N 122.950 122.950 119.577 3.373 RESID 63 (M): H 9.192 9.192 8.498 0.694 RESID 64 (D): N 126.540 126.540 119.660 6.880 RESID 64 (D): H 8.518 8.518 8.263 0.255 RESID 66 (L): N 121.870 121.870 122.524 -0.654 RESID 66 (L): H 7.733 7.733 8.480 -0.747 RESID 67 (E): N 119.470 119.470 124.452 -4.982 RESID 67 (E): H 8.085 8.085 8.204 -0.119 RESID 68 (L): N 123.910 123.910 118.946 4.964 RESID 68 (L): H 8.299 8.299 8.030 0.269 RESID 69 (L): N 120.640 120.640 121.046 -0.406 RESID 69 (L): H 8.249 8.249 7.670 0.579 RESID 70 (K): N 116.080 116.080 120.305 -4.225 RESID 70 (K): H 8.400 8.400 8.525 -0.125 RESID 71 (T): N 117.490 117.490 113.935 3.555 RESID 71 (T): H 8.028 8.028 7.735 0.293 RESID 72 (I): N 123.640 123.640 120.531 3.109 RESID 72 (I): H 8.459 8.459 7.517 0.942 RESID 73 (R): N 113.350 113.350 118.808 -5.458 RESID 73 (R): H 8.112 8.112 8.358 -0.246 RESID 74 (A): N 118.900 118.900 122.500 -3.600 RESID 74 (A): H 7.286 7.286 8.235 -0.949 RESID 75 (D): N 121.870 121.870 120.574 1.296 RESID 75 (D): H 7.399 7.399 7.804 -0.405 RESID 76 (G): N 112.230 112.230 106.762 5.468 RESID 76 (G): H 8.728 8.728 8.213 0.515 RESID 77 (A): N 121.970 121.970 118.699 3.271 RESID 77 (A): H 8.558 8.558 7.805 0.753 RESID 78 (M): N 116.180 116.180 117.340 -1.160 RESID 78 (M): H 8.477 8.477 8.077 0.400 RESID 79 (S): N 112.910 112.910 113.944 -1.034 RESID 79 (S): H 7.436 7.436 7.464 -0.028 RESID 80 (A): N 123.080 123.080 121.784 1.296 RESID 80 (A): H 8.246 8.246 8.045 0.201 RESID 81 (L): N 124.130 124.130 120.469 3.661 RESID 81 (L): H 7.816 7.816 7.386 0.430 RESID 83 (V): N 118.860 118.860 123.967 -5.107 RESID 83 (V): H 7.731 7.731 8.566 -0.835 RESID 84 (L): N 130.450 130.450 115.490 14.960 RESID 84 (L): H 9.135 9.135 7.926 1.208 RESID 85 (M): N 124.080 124.080 113.605 10.475 RESID 85 (M): H 7.855 7.855 8.543 -0.688 RESID 86 (V): N 124.810 124.810 122.647 2.163 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.519 2.041 RESID 87 (T): H 8.715 8.715 8.633 0.082 RESID 88 (A): N 125.460 125.460 122.456 3.004 RESID 88 (A): H 8.807 8.807 7.724 1.083 RESID 90 (A): N 129.990 129.990 123.939 6.051 RESID 90 (A): H 9.090 9.090 7.752 1.338 RESID 91 (K): N 121.030 121.030 118.962 2.068 RESID 91 (K): H 7.197 7.197 7.979 -0.782 RESID 93 (E): N 116.280 116.280 119.465 -3.185 RESID 93 (E): H 9.648 9.648 8.386 1.262 RESID 94 (N): N 117.030 117.030 120.813 -3.783 RESID 94 (N): H 7.116 7.116 8.378 -1.262 RESID 95 (I): N 121.110 121.110 122.377 -1.267 RESID 95 (I): H 7.546 7.546 8.132 -0.586 RESID 96 (I): N 117.160 117.160 120.368 -3.208 RESID 96 (I): H 8.172 8.172 8.114 0.058 RESID 97 (A): N 120.060 120.060 122.304 -2.244 RESID 97 (A): H 7.541 7.541 8.007 -0.466 RESID 98 (A): N 119.150 119.150 122.965 -3.815 RESID 98 (A): H 8.524 8.524 8.254 0.270 RESID 100 (Q): N 118.210 118.210 119.255 -1.045 RESID 100 (Q): H 8.974 8.974 7.669 1.305 RESID 101 (A): N 117.990 117.990 122.149 -4.159 RESID 101 (A): H 7.624 7.624 7.856 -0.232 RESID 103 (A): N 123.640 123.640 120.696 2.944 RESID 103 (A): H 8.726 8.726 8.181 0.545 RESID 104 (S): N 115.000 115.000 115.288 -0.288 RESID 104 (S): H 9.114 9.114 7.618 1.496 RESID 105 (G): N 125.250 125.250 107.359 17.891 RESID 105 (G): H 7.442 7.442 7.731 -0.289 RESID 106 (Y): N 118.860 118.860 118.476 0.384 RESID 106 (Y): H 8.524 8.524 8.305 0.219 RESID 108 (V): N 127.360 127.360 116.962 10.398 RESID 108 (V): H 8.089 8.089 7.997 0.092 RESID 109 (K): N 123.480 123.480 120.015 3.465 RESID 109 (K): H 8.376 8.376 7.704 0.672 RESID 112 (T): N 130.470 130.470 113.500 16.970 RESID 112 (T): H 7.916 7.916 8.306 -0.390 RESID 113 (A): N 122.650 122.650 129.508 -6.858 RESID 113 (A): H 9.188 9.188 8.769 0.419 RESID 114 (A): N 118.690 118.690 121.422 -2.732 RESID 114 (A): H 8.212 8.212 8.229 -0.017 RESID 116 (L): N 121.770 121.770 124.741 -2.971 RESID 116 (L): H 8.235 8.235 7.947 0.288 RESID 117 (E): N 119.060 119.060 118.775 0.285 RESID 117 (E): H 8.857 8.857 8.176 0.681 RESID 118 (E): N 117.750 117.750 121.496 -3.746 RESID 118 (E): H 7.670 7.670 8.403 -0.733 RESID 120 (L): N 118.400 118.400 120.767 -2.367 RESID 120 (L): H 8.543 8.543 7.939 0.604 RESID 121 (N): N 115.130 115.130 118.592 -3.462 RESID 121 (N): H 8.605 8.605 8.010 0.595 RESID 122 (K): N 119.730 119.730 120.564 -0.834 RESID 122 (K): H 7.585 7.585 7.916 -0.331 RESID 123 (I): N 120.980 120.980 117.714 3.266 RESID 123 (I): H 7.385 7.385 8.155 -0.770 RESID 124 (F): N 117.660 117.660 117.046 0.614 RESID 124 (F): H 9.111 9.111 8.200 0.911 RESID 125 (E): N 119.190 119.190 120.156 -0.966 RESID 125 (E): H 8.330 8.330 7.855 0.475 RESID 126 (K): N 121.310 121.310 121.038 0.272 RESID 126 (K): H 8.317 8.317 8.082 0.235 RESID 128 (G): N 110.530 110.530 106.623 3.907 RESID 128 (G): H 7.966 7.966 7.745 0.221 RESID 129 (M): N 124.430 124.430 118.075 6.355 RESID 129 (M): H 8.432 8.432 8.176 0.256 N HA C CA CB H RESID 4 (K): 2.441 ----- ----- ----- ----- 0.532 RESID 5 (E): 6.095 ----- ----- ----- ----- 0.727 RESID 6 (L): 6.318 ----- ----- ----- ----- 0.543 RESID 7 (K): 4.646 ----- ----- ----- ----- 0.543 RESID 8 (F): 15.796 ----- ----- ----- ----- 2.216 RESID 9 (L): 0.238 ----- ----- ----- ----- 1.253 RESID 10 (V): 7.942 ----- ----- ----- ----- 0.117 RESID 11 (V): 6.573 ----- ----- ----- ----- 0.724 RESID 12 (D): -1.131 ----- ----- ----- ----- 0.269 RESID 13 (D): 6.281 ----- ----- ----- ----- 0.573 RESID 15 (S): 11.226 ----- ----- ----- ----- 1.409 RESID 16 (T): 2.350 ----- ----- ----- ----- -1.174 RESID 17 (M): 0.906 ----- ----- ----- ----- -1.528 RESID 18 (R): -3.261 ----- ----- ----- ----- -0.240 RESID 19 (R): -2.449 ----- ----- ----- ----- -0.939 RESID 20 (I): 2.050 ----- ----- ----- ----- -0.484 RESID 21 (V): -0.779 ----- ----- ----- ----- 0.314 RESID 22 (R): 0.114 ----- ----- ----- ----- 0.541 RESID 24 (L): 2.828 ----- ----- ----- ----- 0.507 RESID 26 (K): -0.189 ----- ----- ----- ----- -0.077 RESID 27 (E): 3.399 ----- ----- ----- ----- -0.479 RESID 28 (L): 0.060 ----- ----- ----- ----- -0.722 RESID 29 (G): 23.811 ----- ----- ----- ----- 0.092 RESID 30 (F): 0.972 ----- ----- ----- ----- 0.759 RESID 31 (N): -4.761 ----- ----- ----- ----- -0.302 RESID 33 (V): 7.128 ----- ----- ----- ----- -1.199 RESID 34 (E): 7.362 ----- ----- ----- ----- 1.394 RESID 36 (A): -5.648 ----- ----- ----- ----- 0.798 RESID 37 (E): -10.170 ----- ----- ----- ----- 0.557 RESID 38 (D): 14.090 ----- ----- ----- ----- -0.648 RESID 39 (G): 16.564 ----- ----- ----- ----- 0.366 RESID 40 (V): 2.589 ----- ----- ----- ----- -0.167 RESID 41 (D): 2.272 ----- ----- ----- ----- 0.175 RESID 42 (A): -5.769 ----- ----- ----- ----- 0.994 RESID 43 (L): -1.756 ----- ----- ----- ----- 0.617 RESID 46 (L): -2.010 ----- ----- ----- ----- 0.648 RESID 47 (Q): -1.800 ----- ----- ----- ----- -0.196 RESID 48 (A): -2.271 ----- ----- ----- ----- -0.654 RESID 49 (G): 17.640 ----- ----- ----- ----- -0.604 RESID 50 (G): 14.571 ----- ----- ----- ----- -0.126 RESID 51 (Y): -2.295 ----- ----- ----- ----- -0.173 RESID 52 (G): 23.026 ----- ----- ----- ----- 1.655 RESID 53 (F): 0.836 ----- ----- ----- ----- -0.425 RESID 54 (V): 5.900 ----- ----- ----- ----- 0.140 RESID 55 (I): 9.396 ----- ----- ----- ----- 1.095 RESID 56 (S): -1.160 ----- ----- ----- ----- 0.889 RESID 57 (D): 10.444 ----- ----- ----- ----- 1.315 RESID 59 (N): -3.234 ----- ----- ----- ----- 0.709 RESID 62 (N): -4.812 ----- ----- ----- ----- 0.839 RESID 63 (M): 3.373 ----- ----- ----- ----- 0.694 RESID 64 (D): 6.880 ----- ----- ----- ----- 0.255 RESID 66 (L): -0.654 ----- ----- ----- ----- -0.747 RESID 67 (E): -4.982 ----- ----- ----- ----- -0.119 RESID 68 (L): 4.964 ----- ----- ----- ----- 0.269 RESID 69 (L): -0.406 ----- ----- ----- ----- 0.579 RESID 70 (K): -4.225 ----- ----- ----- ----- -0.125 RESID 71 (T): 3.555 ----- ----- ----- ----- 0.293 RESID 72 (I): 3.109 ----- ----- ----- ----- 0.942 RESID 73 (R): -5.458 ----- ----- ----- ----- -0.246 RESID 74 (A): -3.600 ----- ----- ----- ----- -0.949 RESID 75 (D): 1.296 ----- ----- ----- ----- -0.405 RESID 76 (G): 5.468 ----- ----- ----- ----- 0.515 RESID 77 (A): 3.271 ----- ----- ----- ----- 0.753 RESID 78 (M): -1.160 ----- ----- ----- ----- 0.400 RESID 79 (S): -1.034 ----- ----- ----- ----- -0.028 RESID 80 (A): 1.296 ----- ----- ----- ----- 0.201 RESID 81 (L): 3.661 ----- ----- ----- ----- 0.430 RESID 83 (V): -5.107 ----- ----- ----- ----- -0.835 RESID 84 (L): 14.960 ----- ----- ----- ----- 1.208 RESID 85 (M): 10.475 ----- ----- ----- ----- -0.688 RESID 86 (V): 2.163 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.041 ----- ----- ----- ----- 0.082 RESID 88 (A): 3.004 ----- ----- ----- ----- 1.083 RESID 90 (A): 6.051 ----- ----- ----- ----- 1.338 RESID 91 (K): 2.068 ----- ----- ----- ----- -0.782 RESID 93 (E): -3.185 ----- ----- ----- ----- 1.262 RESID 94 (N): -3.783 ----- ----- ----- ----- -1.262 RESID 95 (I): -1.267 ----- ----- ----- ----- -0.586 RESID 96 (I): -3.208 ----- ----- ----- ----- 0.058 RESID 97 (A): -2.244 ----- ----- ----- ----- -0.466 RESID 98 (A): -3.815 ----- ----- ----- ----- 0.270 RESID 100 (Q): -1.045 ----- ----- ----- ----- 1.305 RESID 101 (A): -4.159 ----- ----- ----- ----- -0.232 RESID 103 (A): 2.944 ----- ----- ----- ----- 0.545 RESID 104 (S): -0.288 ----- ----- ----- ----- 1.496 RESID 105 (G): 17.891 ----- ----- ----- ----- -0.289 RESID 106 (Y): 0.384 ----- ----- ----- ----- 0.219 RESID 108 (V): 10.398 ----- ----- ----- ----- 0.092 RESID 109 (K): 3.465 ----- ----- ----- ----- 0.672 RESID 112 (T): 16.970 ----- ----- ----- ----- -0.390 RESID 113 (A): -6.858 ----- ----- ----- ----- 0.419 RESID 114 (A): -2.732 ----- ----- ----- ----- -0.017 RESID 116 (L): -2.971 ----- ----- ----- ----- 0.288 RESID 117 (E): 0.285 ----- ----- ----- ----- 0.681 RESID 118 (E): -3.746 ----- ----- ----- ----- -0.733 RESID 120 (L): -2.367 ----- ----- ----- ----- 0.604 RESID 121 (N): -3.462 ----- ----- ----- ----- 0.595 RESID 122 (K): -0.834 ----- ----- ----- ----- -0.331 RESID 123 (I): 3.266 ----- ----- ----- ----- -0.770 RESID 124 (F): 0.614 ----- ----- ----- ----- 0.911 RESID 125 (E): -0.966 ----- ----- ----- ----- 0.475 RESID 126 (K): 0.272 ----- ----- ----- ----- 0.235 RESID 128 (G): 3.907 ----- ----- ----- ----- 0.221 RESID 129 (M): 6.355 ----- ----- ----- ----- 0.256 DATA CS_STAT_INFO N RMS: 6.914 ppm Count: 105 Average Difference: -2.382 +/- 6.522 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.753 ppm Count: 105 Average Difference: -0.232 +/- 0.720 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 123.967 -2.577 RESID 3 (D): H 8.589 8.589 8.570 0.019 RESID 4 (K): N 122.470 122.470 116.727 5.743 RESID 4 (K): H 8.529 8.529 8.497 0.032 RESID 5 (E): N 119.020 119.020 109.471 9.549 RESID 5 (E): H 8.702 8.702 7.780 0.922 RESID 6 (L): N 124.230 124.230 124.020 0.210 RESID 6 (L): H 7.530 7.530 8.059 -0.529 RESID 7 (K): N 126.090 126.090 125.364 0.726 RESID 7 (K): H 8.486 8.486 7.632 0.854 RESID 8 (F): N 128.540 128.540 118.066 10.474 RESID 8 (F): H 9.206 9.206 6.846 2.360 RESID 9 (L): N 121.920 121.920 121.270 0.650 RESID 9 (L): H 8.827 8.827 7.801 1.026 RESID 10 (V): N 127.280 127.280 118.973 8.307 RESID 10 (V): H 8.983 8.983 8.739 0.244 RESID 11 (V): N 127.250 127.250 120.138 7.112 RESID 11 (V): H 9.251 9.251 8.429 0.822 RESID 12 (D): N 123.770 123.770 123.830 -0.060 RESID 12 (D): H 8.144 8.144 7.700 0.444 RESID 13 (D): N 124.940 124.940 119.120 5.820 RESID 13 (D): H 9.709 9.709 8.122 1.587 RESID 15 (S): N 126.800 126.800 115.695 11.105 RESID 15 (S): H 9.493 9.493 8.067 1.426 RESID 16 (T): N 116.700 116.700 114.563 2.137 RESID 16 (T): H 7.372 7.372 8.811 -1.439 RESID 17 (M): N 119.000 119.000 118.140 0.860 RESID 17 (M): H 6.326 6.326 7.891 -1.565 RESID 18 (R): N 116.670 116.670 119.955 -3.285 RESID 18 (R): H 7.515 7.515 7.779 -0.264 RESID 19 (R): N 116.980 116.980 119.460 -2.480 RESID 19 (R): H 7.638 7.638 8.623 -0.985 RESID 20 (I): N 120.790 120.790 118.786 2.004 RESID 20 (I): H 7.789 7.789 8.310 -0.521 RESID 21 (V): N 119.340 119.340 120.133 -0.793 RESID 21 (V): H 8.389 8.389 8.092 0.297 RESID 22 (R): N 119.430 119.430 119.325 0.105 RESID 22 (R): H 8.622 8.622 8.091 0.531 RESID 24 (L): N 123.390 123.390 120.559 2.831 RESID 24 (L): H 8.490 8.490 7.995 0.495 RESID 26 (K): N 120.620 120.620 120.102 0.518 RESID 26 (K): H 7.932 7.932 7.961 -0.029 RESID 27 (E): N 122.290 122.290 119.097 3.193 RESID 27 (E): H 7.985 7.985 8.455 -0.470 RESID 28 (L): N 117.210 117.210 117.126 0.084 RESID 28 (L): H 7.431 7.431 8.156 -0.725 RESID 29 (G): N 128.170 128.170 104.340 23.830 RESID 29 (G): H 7.735 7.735 7.645 0.090 RESID 30 (F): N 121.140 121.140 120.148 0.992 RESID 30 (F): H 8.188 8.188 7.431 0.757 RESID 31 (N): N 118.220 118.220 122.967 -4.747 RESID 31 (N): H 8.305 8.305 8.606 -0.301 RESID 33 (V): N 122.030 122.030 114.890 7.140 RESID 33 (V): H 7.522 7.522 8.723 -1.201 RESID 34 (E): N 126.880 126.880 119.522 7.358 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 126.146 -5.646 RESID 36 (A): H 8.878 8.878 8.079 0.798 RESID 37 (E): N 117.420 117.420 127.601 -10.181 RESID 37 (E): H 9.476 9.476 8.921 0.555 RESID 38 (D): N 131.500 131.500 117.575 13.925 RESID 38 (D): H 7.450 7.450 8.173 -0.723 RESID 39 (G): N 124.390 124.390 108.081 16.309 RESID 39 (G): H 8.148 8.148 7.759 0.389 RESID 40 (V): N 122.620 122.620 120.242 2.378 RESID 40 (V): H 7.962 7.962 8.090 -0.128 RESID 41 (D): N 121.110 121.110 118.792 2.318 RESID 41 (D): H 8.518 8.518 8.269 0.249 RESID 42 (A): N 116.970 116.970 122.733 -5.763 RESID 42 (A): H 8.337 8.337 7.312 1.025 RESID 43 (L): N 118.280 118.280 120.043 -1.763 RESID 43 (L): H 8.121 8.121 7.506 0.615 RESID 46 (L): N 118.530 118.530 120.406 -1.876 RESID 46 (L): H 8.748 8.748 8.108 0.640 RESID 47 (Q): N 116.820 116.820 118.635 -1.815 RESID 47 (Q): H 7.865 7.865 8.070 -0.205 RESID 48 (A): N 120.460 120.460 122.729 -2.269 RESID 48 (A): H 7.611 7.611 8.267 -0.656 RESID 49 (G): N 126.280 126.280 108.648 17.632 RESID 49 (G): H 7.574 7.574 8.190 -0.616 RESID 50 (G): N 125.810 125.810 111.100 14.710 RESID 50 (G): H 8.367 8.367 8.498 -0.131 RESID 51 (Y): N 118.740 118.740 121.009 -2.269 RESID 51 (Y): H 8.126 8.126 8.279 -0.153 RESID 52 (G): N 128.900 128.900 105.895 23.005 RESID 52 (G): H 9.556 9.556 7.899 1.657 RESID 53 (F): N 121.380 121.380 120.653 0.727 RESID 53 (F): H 7.527 7.527 7.952 -0.425 RESID 54 (V): N 127.150 127.150 121.474 5.676 RESID 54 (V): H 8.246 8.246 8.162 0.084 RESID 55 (I): N 128.130 128.130 118.618 9.512 RESID 55 (I): H 9.235 9.235 8.187 1.048 RESID 56 (S): N 118.200 118.200 119.704 -1.504 RESID 56 (S): H 8.678 8.678 7.869 0.809 RESID 57 (D): N 127.290 127.290 116.924 10.366 RESID 57 (D): H 8.412 8.412 7.173 1.239 RESID 59 (N): N 116.980 116.980 119.478 -2.498 RESID 59 (N): H 8.716 8.716 8.182 0.534 RESID 62 (N): N 112.140 112.140 118.934 -6.794 RESID 62 (N): H 8.598 8.598 7.784 0.814 RESID 63 (M): N 122.950 122.950 119.427 3.523 RESID 63 (M): H 9.192 9.192 8.520 0.672 RESID 64 (D): N 126.540 126.540 119.755 6.785 RESID 64 (D): H 8.518 8.518 8.379 0.139 RESID 66 (L): N 121.870 121.870 122.966 -1.096 RESID 66 (L): H 7.733 7.733 8.408 -0.675 RESID 67 (E): N 119.470 119.470 124.444 -4.974 RESID 67 (E): H 8.085 8.085 8.195 -0.110 RESID 68 (L): N 123.910 123.910 118.698 5.212 RESID 68 (L): H 8.299 8.299 8.020 0.279 RESID 69 (L): N 120.640 120.640 121.048 -0.408 RESID 69 (L): H 8.249 8.249 7.670 0.579 RESID 70 (K): N 116.080 116.080 120.210 -4.130 RESID 70 (K): H 8.400 8.400 8.530 -0.130 RESID 71 (T): N 117.490 117.490 114.160 3.330 RESID 71 (T): H 8.028 8.028 7.762 0.266 RESID 72 (I): N 123.640 123.640 120.618 3.022 RESID 72 (I): H 8.459 8.459 7.497 0.962 RESID 73 (R): N 113.350 113.350 118.815 -5.465 RESID 73 (R): H 8.112 8.112 8.355 -0.243 RESID 74 (A): N 118.900 118.900 122.499 -3.599 RESID 74 (A): H 7.286 7.286 8.239 -0.953 RESID 75 (D): N 121.870 121.870 120.587 1.283 RESID 75 (D): H 7.399 7.399 7.806 -0.407 RESID 76 (G): N 112.230 112.230 106.758 5.472 RESID 76 (G): H 8.728 8.728 8.219 0.509 RESID 77 (A): N 121.970 121.970 119.486 2.484 RESID 77 (A): H 8.558 8.558 7.806 0.752 RESID 78 (M): N 116.180 116.180 117.350 -1.170 RESID 78 (M): H 8.477 8.477 8.079 0.398 RESID 79 (S): N 112.910 112.910 113.946 -1.036 RESID 79 (S): H 7.436 7.436 7.465 -0.029 RESID 80 (A): N 123.080 123.080 121.781 1.299 RESID 80 (A): H 8.246 8.246 8.049 0.197 RESID 81 (L): N 124.130 124.130 120.472 3.658 RESID 81 (L): H 7.816 7.816 7.387 0.429 RESID 83 (V): N 118.860 118.860 123.979 -5.119 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.495 14.955 RESID 84 (L): H 9.135 9.135 7.926 1.209 RESID 85 (M): N 124.080 124.080 113.603 10.477 RESID 85 (M): H 7.855 7.855 8.545 -0.690 RESID 86 (V): N 124.810 124.810 122.642 2.168 RESID 86 (V): H 9.198 9.198 7.636 1.562 RESID 87 (T): N 116.560 116.560 114.522 2.038 RESID 87 (T): H 8.715 8.715 8.634 0.081 RESID 88 (A): N 125.460 125.460 122.453 3.007 RESID 88 (A): H 8.807 8.807 7.719 1.088 RESID 90 (A): N 129.990 129.990 123.944 6.046 RESID 90 (A): H 9.090 9.090 7.750 1.340 RESID 91 (K): N 121.030 121.030 118.963 2.067 RESID 91 (K): H 7.197 7.197 7.976 -0.779 RESID 93 (E): N 116.280 116.280 119.472 -3.192 RESID 93 (E): H 9.648 9.648 8.389 1.259 RESID 94 (N): N 117.030 117.030 120.806 -3.776 RESID 94 (N): H 7.116 7.116 8.382 -1.266 RESID 95 (I): N 121.110 121.110 122.394 -1.284 RESID 95 (I): H 7.546 7.546 8.136 -0.590 RESID 96 (I): N 117.160 117.160 120.362 -3.202 RESID 96 (I): H 8.172 8.172 8.114 0.058 RESID 97 (A): N 120.060 120.060 122.303 -2.243 RESID 97 (A): H 7.541 7.541 8.008 -0.467 RESID 98 (A): N 119.150 119.150 122.955 -3.805 RESID 98 (A): H 8.524 8.524 8.251 0.273 RESID 100 (Q): N 118.210 118.210 119.252 -1.042 RESID 100 (Q): H 8.974 8.974 7.667 1.307 RESID 101 (A): N 117.990 117.990 122.135 -4.145 RESID 101 (A): H 7.624 7.624 7.847 -0.223 RESID 103 (A): N 123.640 123.640 120.666 2.974 RESID 103 (A): H 8.726 8.726 8.159 0.567 RESID 104 (S): N 115.000 115.000 115.264 -0.264 RESID 104 (S): H 9.114 9.114 7.606 1.508 RESID 105 (G): N 125.250 125.250 107.381 17.869 RESID 105 (G): H 7.442 7.442 7.724 -0.282 RESID 106 (Y): N 118.860 118.860 118.464 0.396 RESID 106 (Y): H 8.524 8.524 8.243 0.281 RESID 108 (V): N 127.360 127.360 117.000 10.360 RESID 108 (V): H 8.089 8.089 8.069 0.020 RESID 109 (K): N 123.480 123.480 120.058 3.422 RESID 109 (K): H 8.376 8.376 7.749 0.627 RESID 112 (T): N 130.470 130.470 113.497 16.973 RESID 112 (T): H 7.916 7.916 8.306 -0.390 RESID 113 (A): N 122.650 122.650 129.513 -6.863 RESID 113 (A): H 9.188 9.188 8.770 0.418 RESID 114 (A): N 118.690 118.690 121.414 -2.724 RESID 114 (A): H 8.212 8.212 8.230 -0.018 RESID 116 (L): N 121.770 121.770 125.127 -3.357 RESID 116 (L): H 8.235 8.235 7.955 0.280 RESID 117 (E): N 119.060 119.060 118.776 0.284 RESID 117 (E): H 8.857 8.857 8.171 0.686 RESID 118 (E): N 117.750 117.750 121.488 -3.738 RESID 118 (E): H 7.670 7.670 8.399 -0.729 RESID 120 (L): N 118.400 118.400 120.751 -2.351 RESID 120 (L): H 8.543 8.543 7.937 0.606 RESID 121 (N): N 115.130 115.130 118.601 -3.471 RESID 121 (N): H 8.605 8.605 8.007 0.598 RESID 122 (K): N 119.730 119.730 120.558 -0.828 RESID 122 (K): H 7.585 7.585 7.916 -0.331 RESID 123 (I): N 120.980 120.980 117.713 3.267 RESID 123 (I): H 7.385 7.385 8.152 -0.767 RESID 124 (F): N 117.660 117.660 117.043 0.617 RESID 124 (F): H 9.111 9.111 8.199 0.912 RESID 125 (E): N 119.190 119.190 120.161 -0.971 RESID 125 (E): H 8.330 8.330 7.852 0.478 RESID 126 (K): N 121.310 121.310 121.036 0.274 RESID 126 (K): H 8.317 8.317 8.086 0.231 RESID 128 (G): N 110.530 110.530 106.631 3.899 RESID 128 (G): H 7.966 7.966 7.747 0.219 RESID 129 (M): N 124.430 124.430 117.908 6.522 RESID 129 (M): H 8.432 8.432 8.155 0.277 N HA C CA CB H RESID 4 (K): 5.743 ----- ----- ----- ----- 0.032 RESID 5 (E): 9.549 ----- ----- ----- ----- 0.922 RESID 6 (L): 0.210 ----- ----- ----- ----- -0.529 RESID 7 (K): 0.726 ----- ----- ----- ----- 0.854 RESID 8 (F): 10.474 ----- ----- ----- ----- 2.360 RESID 9 (L): 0.650 ----- ----- ----- ----- 1.026 RESID 10 (V): 8.307 ----- ----- ----- ----- 0.244 RESID 11 (V): 7.112 ----- ----- ----- ----- 0.822 RESID 12 (D): -0.060 ----- ----- ----- ----- 0.444 RESID 13 (D): 5.820 ----- ----- ----- ----- 1.587 RESID 15 (S): 11.105 ----- ----- ----- ----- 1.426 RESID 16 (T): 2.137 ----- ----- ----- ----- -1.439 RESID 17 (M): 0.860 ----- ----- ----- ----- -1.565 RESID 18 (R): -3.285 ----- ----- ----- ----- -0.264 RESID 19 (R): -2.480 ----- ----- ----- ----- -0.985 RESID 20 (I): 2.004 ----- ----- ----- ----- -0.521 RESID 21 (V): -0.793 ----- ----- ----- ----- 0.297 RESID 22 (R): 0.105 ----- ----- ----- ----- 0.531 RESID 24 (L): 2.831 ----- ----- ----- ----- 0.495 RESID 26 (K): 0.518 ----- ----- ----- ----- -0.029 RESID 27 (E): 3.193 ----- ----- ----- ----- -0.470 RESID 28 (L): 0.084 ----- ----- ----- ----- -0.725 RESID 29 (G): 23.830 ----- ----- ----- ----- 0.090 RESID 30 (F): 0.992 ----- ----- ----- ----- 0.757 RESID 31 (N): -4.747 ----- ----- ----- ----- -0.301 RESID 33 (V): 7.140 ----- ----- ----- ----- -1.201 RESID 34 (E): 7.358 ----- ----- ----- ----- 1.395 RESID 36 (A): -5.646 ----- ----- ----- ----- 0.798 RESID 37 (E): -10.181 ----- ----- ----- ----- 0.555 RESID 38 (D): 13.925 ----- ----- ----- ----- -0.723 RESID 39 (G): 16.309 ----- ----- ----- ----- 0.389 RESID 40 (V): 2.378 ----- ----- ----- ----- -0.128 RESID 41 (D): 2.318 ----- ----- ----- ----- 0.249 RESID 42 (A): -5.763 ----- ----- ----- ----- 1.025 RESID 43 (L): -1.763 ----- ----- ----- ----- 0.615 RESID 46 (L): -1.876 ----- ----- ----- ----- 0.640 RESID 47 (Q): -1.815 ----- ----- ----- ----- -0.205 RESID 48 (A): -2.269 ----- ----- ----- ----- -0.656 RESID 49 (G): 17.632 ----- ----- ----- ----- -0.616 RESID 50 (G): 14.710 ----- ----- ----- ----- -0.131 RESID 51 (Y): -2.269 ----- ----- ----- ----- -0.153 RESID 52 (G): 23.005 ----- ----- ----- ----- 1.657 RESID 53 (F): 0.727 ----- ----- ----- ----- -0.425 RESID 54 (V): 5.676 ----- ----- ----- ----- 0.084 RESID 55 (I): 9.512 ----- ----- ----- ----- 1.048 RESID 56 (S): -1.504 ----- ----- ----- ----- 0.809 RESID 57 (D): 10.366 ----- ----- ----- ----- 1.239 RESID 59 (N): -2.498 ----- ----- ----- ----- 0.534 RESID 62 (N): -6.794 ----- ----- ----- ----- 0.814 RESID 63 (M): 3.523 ----- ----- ----- ----- 0.672 RESID 64 (D): 6.785 ----- ----- ----- ----- 0.139 RESID 66 (L): -1.096 ----- ----- ----- ----- -0.675 RESID 67 (E): -4.974 ----- ----- ----- ----- -0.110 RESID 68 (L): 5.212 ----- ----- ----- ----- 0.279 RESID 69 (L): -0.408 ----- ----- ----- ----- 0.579 RESID 70 (K): -4.130 ----- ----- ----- ----- -0.130 RESID 71 (T): 3.330 ----- ----- ----- ----- 0.266 RESID 72 (I): 3.022 ----- ----- ----- ----- 0.962 RESID 73 (R): -5.465 ----- ----- ----- ----- -0.243 RESID 74 (A): -3.599 ----- ----- ----- ----- -0.953 RESID 75 (D): 1.283 ----- ----- ----- ----- -0.407 RESID 76 (G): 5.472 ----- ----- ----- ----- 0.509 RESID 77 (A): 2.484 ----- ----- ----- ----- 0.752 RESID 78 (M): -1.170 ----- ----- ----- ----- 0.398 RESID 79 (S): -1.036 ----- ----- ----- ----- -0.029 RESID 80 (A): 1.299 ----- ----- ----- ----- 0.197 RESID 81 (L): 3.658 ----- ----- ----- ----- 0.429 RESID 83 (V): -5.119 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.955 ----- ----- ----- ----- 1.209 RESID 85 (M): 10.477 ----- ----- ----- ----- -0.690 RESID 86 (V): 2.168 ----- ----- ----- ----- 1.562 RESID 87 (T): 2.038 ----- ----- ----- ----- 0.081 RESID 88 (A): 3.007 ----- ----- ----- ----- 1.088 RESID 90 (A): 6.046 ----- ----- ----- ----- 1.340 RESID 91 (K): 2.067 ----- ----- ----- ----- -0.779 RESID 93 (E): -3.192 ----- ----- ----- ----- 1.259 RESID 94 (N): -3.776 ----- ----- ----- ----- -1.266 RESID 95 (I): -1.284 ----- ----- ----- ----- -0.590 RESID 96 (I): -3.202 ----- ----- ----- ----- 0.058 RESID 97 (A): -2.243 ----- ----- ----- ----- -0.467 RESID 98 (A): -3.805 ----- ----- ----- ----- 0.273 RESID 100 (Q): -1.042 ----- ----- ----- ----- 1.307 RESID 101 (A): -4.145 ----- ----- ----- ----- -0.223 RESID 103 (A): 2.974 ----- ----- ----- ----- 0.567 RESID 104 (S): -0.264 ----- ----- ----- ----- 1.508 RESID 105 (G): 17.869 ----- ----- ----- ----- -0.282 RESID 106 (Y): 0.396 ----- ----- ----- ----- 0.281 RESID 108 (V): 10.360 ----- ----- ----- ----- 0.020 RESID 109 (K): 3.422 ----- ----- ----- ----- 0.627 RESID 112 (T): 16.973 ----- ----- ----- ----- -0.390 RESID 113 (A): -6.863 ----- ----- ----- ----- 0.418 RESID 114 (A): -2.724 ----- ----- ----- ----- -0.018 RESID 116 (L): -3.357 ----- ----- ----- ----- 0.280 RESID 117 (E): 0.284 ----- ----- ----- ----- 0.686 RESID 118 (E): -3.738 ----- ----- ----- ----- -0.729 RESID 120 (L): -2.351 ----- ----- ----- ----- 0.606 RESID 121 (N): -3.471 ----- ----- ----- ----- 0.598 RESID 122 (K): -0.828 ----- ----- ----- ----- -0.331 RESID 123 (I): 3.267 ----- ----- ----- ----- -0.767 RESID 124 (F): 0.617 ----- ----- ----- ----- 0.912 RESID 125 (E): -0.971 ----- ----- ----- ----- 0.478 RESID 126 (K): 0.274 ----- ----- ----- ----- 0.231 RESID 128 (G): 3.899 ----- ----- ----- ----- 0.219 RESID 129 (M): 6.522 ----- ----- ----- ----- 0.277 DATA CS_STAT_INFO N RMS: 6.835 ppm Count: 105 Average Difference: -2.290 +/- 6.471 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.775 ppm Count: 105 Average Difference: -0.227 +/- 0.744 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 122.117 -0.727 RESID 3 (D): H 8.589 8.589 8.609 -0.020 RESID 4 (K): N 122.470 122.470 116.318 6.152 RESID 4 (K): H 8.529 8.529 8.441 0.088 RESID 5 (E): N 119.020 119.020 115.152 3.868 RESID 5 (E): H 8.702 8.702 8.268 0.434 RESID 6 (L): N 124.230 124.230 124.883 -0.653 RESID 6 (L): H 7.530 7.530 6.897 0.633 RESID 7 (K): N 126.090 126.090 123.007 3.083 RESID 7 (K): H 8.486 8.486 8.308 0.178 RESID 8 (F): N 128.540 128.540 115.270 13.270 RESID 8 (F): H 9.206 9.206 7.209 1.997 RESID 9 (L): N 121.920 121.920 122.412 -0.492 RESID 9 (L): H 8.827 8.827 7.614 1.213 RESID 10 (V): N 127.280 127.280 119.516 7.764 RESID 10 (V): H 8.983 8.983 8.954 0.029 RESID 11 (V): N 127.250 127.250 119.459 7.791 RESID 11 (V): H 9.251 9.251 8.381 0.870 RESID 12 (D): N 123.770 123.770 124.579 -0.809 RESID 12 (D): H 8.144 8.144 7.684 0.460 RESID 13 (D): N 124.940 124.940 118.708 6.232 RESID 13 (D): H 9.709 9.709 8.769 0.940 RESID 15 (S): N 126.800 126.800 115.978 10.822 RESID 15 (S): H 9.493 9.493 8.098 1.395 RESID 16 (T): N 116.700 116.700 113.275 3.425 RESID 16 (T): H 7.372 7.372 8.792 -1.420 RESID 17 (M): N 119.000 119.000 118.137 0.863 RESID 17 (M): H 6.326 6.326 7.897 -1.571 RESID 18 (R): N 116.670 116.670 119.961 -3.291 RESID 18 (R): H 7.515 7.515 7.792 -0.277 RESID 19 (R): N 116.980 116.980 119.460 -2.480 RESID 19 (R): H 7.638 7.638 8.635 -0.997 RESID 20 (I): N 120.790 120.790 118.769 2.021 RESID 20 (I): H 7.789 7.789 8.306 -0.517 RESID 21 (V): N 119.340 119.340 120.141 -0.801 RESID 21 (V): H 8.389 8.389 8.087 0.302 RESID 22 (R): N 119.430 119.430 119.333 0.097 RESID 22 (R): H 8.622 8.622 8.097 0.525 RESID 24 (L): N 123.390 123.390 120.557 2.833 RESID 24 (L): H 8.490 8.490 7.992 0.498 RESID 26 (K): N 120.620 120.620 120.110 0.510 RESID 26 (K): H 7.932 7.932 7.960 -0.028 RESID 27 (E): N 122.290 122.290 118.897 3.393 RESID 27 (E): H 7.985 7.985 8.468 -0.483 RESID 28 (L): N 117.210 117.210 117.147 0.063 RESID 28 (L): H 7.431 7.431 8.160 -0.729 RESID 29 (G): N 128.170 128.170 104.349 23.821 RESID 29 (G): H 7.735 7.735 7.647 0.088 RESID 30 (F): N 121.140 121.140 120.137 1.003 RESID 30 (F): H 8.188 8.188 7.434 0.754 RESID 31 (N): N 118.220 118.220 122.957 -4.737 RESID 31 (N): H 8.305 8.305 8.741 -0.436 RESID 33 (V): N 122.030 122.030 114.898 7.132 RESID 33 (V): H 7.522 7.522 8.723 -1.201 RESID 34 (E): N 126.880 126.880 119.505 7.375 RESID 34 (E): H 9.124 9.124 7.730 1.394 RESID 36 (A): N 120.500 120.500 127.463 -6.963 RESID 36 (A): H 8.878 8.878 8.258 0.620 RESID 37 (E): N 117.420 117.420 127.599 -10.179 RESID 37 (E): H 9.476 9.476 8.919 0.557 RESID 38 (D): N 131.500 131.500 117.626 13.874 RESID 38 (D): H 7.450 7.450 8.228 -0.778 RESID 39 (G): N 124.390 124.390 107.959 16.431 RESID 39 (G): H 8.148 8.148 7.778 0.370 RESID 40 (V): N 122.620 122.620 119.799 2.821 RESID 40 (V): H 7.962 7.962 8.049 -0.087 RESID 41 (D): N 121.110 121.110 119.199 1.911 RESID 41 (D): H 8.518 8.518 8.306 0.212 RESID 42 (A): N 116.970 116.970 122.789 -5.819 RESID 42 (A): H 8.337 8.337 7.325 1.012 RESID 43 (L): N 118.280 118.280 120.042 -1.762 RESID 43 (L): H 8.121 8.121 7.509 0.612 RESID 46 (L): N 118.530 118.530 121.157 -2.627 RESID 46 (L): H 8.748 8.748 8.133 0.615 RESID 47 (Q): N 116.820 116.820 118.649 -1.829 RESID 47 (Q): H 7.865 7.865 8.074 -0.209 RESID 48 (A): N 120.460 120.460 122.733 -2.273 RESID 48 (A): H 7.611 7.611 8.271 -0.660 RESID 49 (G): N 126.280 126.280 108.659 17.621 RESID 49 (G): H 7.574 7.574 8.199 -0.625 RESID 50 (G): N 125.810 125.810 110.839 14.971 RESID 50 (G): H 8.367 8.367 8.531 -0.164 RESID 51 (Y): N 118.740 118.740 121.049 -2.309 RESID 51 (Y): H 8.126 8.126 8.318 -0.192 RESID 52 (G): N 128.900 128.900 105.877 23.023 RESID 52 (G): H 9.556 9.556 7.898 1.658 RESID 53 (F): N 121.380 121.380 120.434 0.946 RESID 53 (F): H 7.527 7.527 7.810 -0.283 RESID 54 (V): N 127.150 127.150 121.556 5.594 RESID 54 (V): H 8.246 8.246 8.237 0.009 RESID 55 (I): N 128.130 128.130 118.487 9.643 RESID 55 (I): H 9.235 9.235 8.317 0.918 RESID 56 (S): N 118.200 118.200 118.079 0.121 RESID 56 (S): H 8.678 8.678 8.022 0.656 RESID 57 (D): N 127.290 127.290 119.309 7.981 RESID 57 (D): H 8.412 8.412 7.358 1.054 RESID 59 (N): N 116.980 116.980 119.133 -2.153 RESID 59 (N): H 8.716 8.716 8.212 0.504 RESID 62 (N): N 112.140 112.140 118.782 -6.642 RESID 62 (N): H 8.598 8.598 7.821 0.777 RESID 63 (M): N 122.950 122.950 120.389 2.561 RESID 63 (M): H 9.192 9.192 8.687 0.505 RESID 64 (D): N 126.540 126.540 119.374 7.166 RESID 64 (D): H 8.518 8.518 8.391 0.127 RESID 66 (L): N 121.870 121.870 122.588 -0.718 RESID 66 (L): H 7.733 7.733 8.474 -0.741 RESID 67 (E): N 119.470 119.470 124.463 -4.993 RESID 67 (E): H 8.085 8.085 8.215 -0.130 RESID 68 (L): N 123.910 123.910 118.947 4.963 RESID 68 (L): H 8.299 8.299 8.034 0.265 RESID 69 (L): N 120.640 120.640 121.058 -0.418 RESID 69 (L): H 8.249 8.249 7.676 0.573 RESID 70 (K): N 116.080 116.080 120.313 -4.233 RESID 70 (K): H 8.400 8.400 8.528 -0.128 RESID 71 (T): N 117.490 117.490 113.927 3.563 RESID 71 (T): H 8.028 8.028 7.735 0.293 RESID 72 (I): N 123.640 123.640 120.527 3.113 RESID 72 (I): H 8.459 8.459 7.520 0.939 RESID 73 (R): N 113.350 113.350 118.815 -5.465 RESID 73 (R): H 8.112 8.112 8.354 -0.242 RESID 74 (A): N 118.900 118.900 122.493 -3.593 RESID 74 (A): H 7.286 7.286 8.239 -0.953 RESID 75 (D): N 121.870 121.870 120.582 1.288 RESID 75 (D): H 7.399 7.399 7.810 -0.411 RESID 76 (G): N 112.230 112.230 106.751 5.479 RESID 76 (G): H 8.728 8.728 8.221 0.507 RESID 77 (A): N 121.970 121.970 119.489 2.481 RESID 77 (A): H 8.558 8.558 7.806 0.752 RESID 78 (M): N 116.180 116.180 117.351 -1.171 RESID 78 (M): H 8.477 8.477 8.074 0.403 RESID 79 (S): N 112.910 112.910 113.962 -1.052 RESID 79 (S): H 7.436 7.436 7.469 -0.033 RESID 80 (A): N 123.080 123.080 121.778 1.302 RESID 80 (A): H 8.246 8.246 8.048 0.198 RESID 81 (L): N 124.130 124.130 120.483 3.647 RESID 81 (L): H 7.816 7.816 7.387 0.429 RESID 83 (V): N 118.860 118.860 123.976 -5.116 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.499 14.951 RESID 84 (L): H 9.135 9.135 7.928 1.207 RESID 85 (M): N 124.080 124.080 113.610 10.470 RESID 85 (M): H 7.855 7.855 8.545 -0.690 RESID 86 (V): N 124.810 124.810 122.640 2.170 RESID 86 (V): H 9.198 9.198 7.636 1.562 RESID 87 (T): N 116.560 116.560 114.516 2.044 RESID 87 (T): H 8.715 8.715 8.633 0.082 RESID 88 (A): N 125.460 125.460 122.455 3.005 RESID 88 (A): H 8.807 8.807 7.720 1.087 RESID 90 (A): N 129.990 129.990 123.948 6.042 RESID 90 (A): H 9.090 9.090 7.753 1.337 RESID 91 (K): N 121.030 121.030 118.971 2.059 RESID 91 (K): H 7.197 7.197 7.975 -0.778 RESID 93 (E): N 116.280 116.280 119.461 -3.181 RESID 93 (E): H 9.648 9.648 8.389 1.259 RESID 94 (N): N 117.030 117.030 120.798 -3.768 RESID 94 (N): H 7.116 7.116 8.376 -1.260 RESID 95 (I): N 121.110 121.110 122.393 -1.283 RESID 95 (I): H 7.546 7.546 8.131 -0.585 RESID 96 (I): N 117.160 117.160 120.351 -3.191 RESID 96 (I): H 8.172 8.172 8.109 0.063 RESID 97 (A): N 120.060 120.060 122.299 -2.239 RESID 97 (A): H 7.541 7.541 7.996 -0.455 RESID 98 (A): N 119.150 119.150 122.930 -3.780 RESID 98 (A): H 8.524 8.524 8.232 0.292 RESID 100 (Q): N 118.210 118.210 119.224 -1.014 RESID 100 (Q): H 8.974 8.974 7.640 1.334 RESID 101 (A): N 117.990 117.990 122.100 -4.110 RESID 101 (A): H 7.624 7.624 7.815 -0.191 RESID 103 (A): N 123.640 123.640 120.568 3.072 RESID 103 (A): H 8.726 8.726 8.079 0.647 RESID 104 (S): N 115.000 115.000 115.201 -0.201 RESID 104 (S): H 9.114 9.114 7.536 1.578 RESID 105 (G): N 125.250 125.250 107.290 17.960 RESID 105 (G): H 7.442 7.442 7.638 -0.196 RESID 106 (Y): N 118.860 118.860 118.247 0.613 RESID 106 (Y): H 8.524 8.524 7.973 0.551 RESID 108 (V): N 127.360 127.360 117.000 10.360 RESID 108 (V): H 8.089 8.089 8.044 0.045 RESID 109 (K): N 123.480 123.480 120.036 3.444 RESID 109 (K): H 8.376 8.376 7.727 0.649 RESID 112 (T): N 130.470 130.470 113.484 16.986 RESID 112 (T): H 7.916 7.916 8.294 -0.378 RESID 113 (A): N 122.650 122.650 129.505 -6.855 RESID 113 (A): H 9.188 9.188 8.766 0.422 RESID 114 (A): N 118.690 118.690 121.415 -2.725 RESID 114 (A): H 8.212 8.212 8.224 -0.012 RESID 116 (L): N 121.770 121.770 125.011 -3.241 RESID 116 (L): H 8.235 8.235 7.935 0.300 RESID 117 (E): N 119.060 119.060 118.784 0.276 RESID 117 (E): H 8.857 8.857 8.210 0.647 RESID 118 (E): N 117.750 117.750 121.483 -3.733 RESID 118 (E): H 7.670 7.670 8.399 -0.729 RESID 120 (L): N 118.400 118.400 120.770 -2.370 RESID 120 (L): H 8.543 8.543 7.944 0.599 RESID 121 (N): N 115.130 115.130 118.591 -3.461 RESID 121 (N): H 8.605 8.605 8.006 0.599 RESID 122 (K): N 119.730 119.730 120.553 -0.823 RESID 122 (K): H 7.585 7.585 7.914 -0.329 RESID 123 (I): N 120.980 120.980 117.716 3.264 RESID 123 (I): H 7.385 7.385 8.154 -0.769 RESID 124 (F): N 117.660 117.660 117.050 0.610 RESID 124 (F): H 9.111 9.111 8.206 0.905 RESID 125 (E): N 119.190 119.190 120.159 -0.969 RESID 125 (E): H 8.330 8.330 7.855 0.475 RESID 126 (K): N 121.310 121.310 121.033 0.277 RESID 126 (K): H 8.317 8.317 8.084 0.233 RESID 128 (G): N 110.530 110.530 106.627 3.903 RESID 128 (G): H 7.966 7.966 7.748 0.218 RESID 129 (M): N 124.430 124.430 118.164 6.266 RESID 129 (M): H 8.432 8.432 8.189 0.243 N HA C CA CB H RESID 4 (K): 6.152 ----- ----- ----- ----- 0.088 RESID 5 (E): 3.868 ----- ----- ----- ----- 0.434 RESID 6 (L): -0.653 ----- ----- ----- ----- 0.633 RESID 7 (K): 3.083 ----- ----- ----- ----- 0.178 RESID 8 (F): 13.270 ----- ----- ----- ----- 1.997 RESID 9 (L): -0.492 ----- ----- ----- ----- 1.213 RESID 10 (V): 7.764 ----- ----- ----- ----- 0.029 RESID 11 (V): 7.791 ----- ----- ----- ----- 0.870 RESID 12 (D): -0.809 ----- ----- ----- ----- 0.460 RESID 13 (D): 6.232 ----- ----- ----- ----- 0.940 RESID 15 (S): 10.822 ----- ----- ----- ----- 1.395 RESID 16 (T): 3.425 ----- ----- ----- ----- -1.420 RESID 17 (M): 0.863 ----- ----- ----- ----- -1.571 RESID 18 (R): -3.291 ----- ----- ----- ----- -0.277 RESID 19 (R): -2.480 ----- ----- ----- ----- -0.997 RESID 20 (I): 2.021 ----- ----- ----- ----- -0.517 RESID 21 (V): -0.801 ----- ----- ----- ----- 0.302 RESID 22 (R): 0.097 ----- ----- ----- ----- 0.525 RESID 24 (L): 2.833 ----- ----- ----- ----- 0.498 RESID 26 (K): 0.510 ----- ----- ----- ----- -0.028 RESID 27 (E): 3.393 ----- ----- ----- ----- -0.483 RESID 28 (L): 0.063 ----- ----- ----- ----- -0.729 RESID 29 (G): 23.821 ----- ----- ----- ----- 0.088 RESID 30 (F): 1.003 ----- ----- ----- ----- 0.754 RESID 31 (N): -4.737 ----- ----- ----- ----- -0.436 RESID 33 (V): 7.132 ----- ----- ----- ----- -1.201 RESID 34 (E): 7.375 ----- ----- ----- ----- 1.394 RESID 36 (A): -6.963 ----- ----- ----- ----- 0.620 RESID 37 (E): -10.179 ----- ----- ----- ----- 0.557 RESID 38 (D): 13.874 ----- ----- ----- ----- -0.778 RESID 39 (G): 16.431 ----- ----- ----- ----- 0.370 RESID 40 (V): 2.821 ----- ----- ----- ----- -0.087 RESID 41 (D): 1.911 ----- ----- ----- ----- 0.212 RESID 42 (A): -5.819 ----- ----- ----- ----- 1.012 RESID 43 (L): -1.762 ----- ----- ----- ----- 0.612 RESID 46 (L): -2.627 ----- ----- ----- ----- 0.615 RESID 47 (Q): -1.829 ----- ----- ----- ----- -0.209 RESID 48 (A): -2.273 ----- ----- ----- ----- -0.660 RESID 49 (G): 17.621 ----- ----- ----- ----- -0.625 RESID 50 (G): 14.971 ----- ----- ----- ----- -0.164 RESID 51 (Y): -2.309 ----- ----- ----- ----- -0.192 RESID 52 (G): 23.023 ----- ----- ----- ----- 1.658 RESID 53 (F): 0.946 ----- ----- ----- ----- -0.283 RESID 54 (V): 5.594 ----- ----- ----- ----- 0.009 RESID 55 (I): 9.643 ----- ----- ----- ----- 0.918 RESID 56 (S): 0.121 ----- ----- ----- ----- 0.656 RESID 57 (D): 7.981 ----- ----- ----- ----- 1.054 RESID 59 (N): -2.153 ----- ----- ----- ----- 0.504 RESID 62 (N): -6.642 ----- ----- ----- ----- 0.777 RESID 63 (M): 2.561 ----- ----- ----- ----- 0.505 RESID 64 (D): 7.166 ----- ----- ----- ----- 0.127 RESID 66 (L): -0.718 ----- ----- ----- ----- -0.741 RESID 67 (E): -4.993 ----- ----- ----- ----- -0.130 RESID 68 (L): 4.963 ----- ----- ----- ----- 0.265 RESID 69 (L): -0.418 ----- ----- ----- ----- 0.573 RESID 70 (K): -4.233 ----- ----- ----- ----- -0.128 RESID 71 (T): 3.563 ----- ----- ----- ----- 0.293 RESID 72 (I): 3.113 ----- ----- ----- ----- 0.939 RESID 73 (R): -5.465 ----- ----- ----- ----- -0.242 RESID 74 (A): -3.593 ----- ----- ----- ----- -0.953 RESID 75 (D): 1.288 ----- ----- ----- ----- -0.411 RESID 76 (G): 5.479 ----- ----- ----- ----- 0.507 RESID 77 (A): 2.481 ----- ----- ----- ----- 0.752 RESID 78 (M): -1.171 ----- ----- ----- ----- 0.403 RESID 79 (S): -1.052 ----- ----- ----- ----- -0.033 RESID 80 (A): 1.302 ----- ----- ----- ----- 0.198 RESID 81 (L): 3.647 ----- ----- ----- ----- 0.429 RESID 83 (V): -5.116 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.951 ----- ----- ----- ----- 1.207 RESID 85 (M): 10.470 ----- ----- ----- ----- -0.690 RESID 86 (V): 2.170 ----- ----- ----- ----- 1.562 RESID 87 (T): 2.044 ----- ----- ----- ----- 0.082 RESID 88 (A): 3.005 ----- ----- ----- ----- 1.087 RESID 90 (A): 6.042 ----- ----- ----- ----- 1.337 RESID 91 (K): 2.059 ----- ----- ----- ----- -0.778 RESID 93 (E): -3.181 ----- ----- ----- ----- 1.259 RESID 94 (N): -3.768 ----- ----- ----- ----- -1.260 RESID 95 (I): -1.283 ----- ----- ----- ----- -0.585 RESID 96 (I): -3.191 ----- ----- ----- ----- 0.063 RESID 97 (A): -2.239 ----- ----- ----- ----- -0.455 RESID 98 (A): -3.780 ----- ----- ----- ----- 0.292 RESID 100 (Q): -1.014 ----- ----- ----- ----- 1.334 RESID 101 (A): -4.110 ----- ----- ----- ----- -0.191 RESID 103 (A): 3.072 ----- ----- ----- ----- 0.647 RESID 104 (S): -0.201 ----- ----- ----- ----- 1.578 RESID 105 (G): 17.960 ----- ----- ----- ----- -0.196 RESID 106 (Y): 0.613 ----- ----- ----- ----- 0.551 RESID 108 (V): 10.360 ----- ----- ----- ----- 0.045 RESID 109 (K): 3.444 ----- ----- ----- ----- 0.649 RESID 112 (T): 16.986 ----- ----- ----- ----- -0.378 RESID 113 (A): -6.855 ----- ----- ----- ----- 0.422 RESID 114 (A): -2.725 ----- ----- ----- ----- -0.012 RESID 116 (L): -3.241 ----- ----- ----- ----- 0.300 RESID 117 (E): 0.276 ----- ----- ----- ----- 0.647 RESID 118 (E): -3.733 ----- ----- ----- ----- -0.729 RESID 120 (L): -2.370 ----- ----- ----- ----- 0.599 RESID 121 (N): -3.461 ----- ----- ----- ----- 0.599 RESID 122 (K): -0.823 ----- ----- ----- ----- -0.329 RESID 123 (I): 3.264 ----- ----- ----- ----- -0.769 RESID 124 (F): 0.610 ----- ----- ----- ----- 0.905 RESID 125 (E): -0.969 ----- ----- ----- ----- 0.475 RESID 126 (K): 0.277 ----- ----- ----- ----- 0.233 RESID 128 (G): 3.903 ----- ----- ----- ----- 0.218 RESID 129 (M): 6.266 ----- ----- ----- ----- 0.243 DATA CS_STAT_INFO N RMS: 6.828 ppm Count: 105 Average Difference: -2.281 +/- 6.467 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 105 Average Difference: -0.211 +/- 0.716 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 122.922 -1.532 RESID 3 (D): H 8.589 8.589 8.516 0.073 RESID 4 (K): N 122.470 122.470 125.833 -3.363 RESID 4 (K): H 8.529 8.529 8.248 0.281 RESID 5 (E): N 119.020 119.020 114.993 4.027 RESID 5 (E): H 8.702 8.702 8.233 0.469 RESID 6 (L): N 124.230 124.230 123.195 1.035 RESID 6 (L): H 7.530 7.530 7.279 0.251 RESID 7 (K): N 126.090 126.090 118.497 7.593 RESID 7 (K): H 8.486 8.486 8.166 0.320 RESID 8 (F): N 128.540 128.540 113.780 14.760 RESID 8 (F): H 9.206 9.206 7.538 1.668 RESID 9 (L): N 121.920 121.920 122.183 -0.263 RESID 9 (L): H 8.827 8.827 8.639 0.188 RESID 10 (V): N 127.280 127.280 119.272 8.008 RESID 10 (V): H 8.983 8.983 8.527 0.456 RESID 11 (V): N 127.250 127.250 118.734 8.516 RESID 11 (V): H 9.251 9.251 8.529 0.722 RESID 12 (D): N 123.770 123.770 123.635 0.135 RESID 12 (D): H 8.144 8.144 7.760 0.384 RESID 13 (D): N 124.940 124.940 118.736 6.204 RESID 13 (D): H 9.709 9.709 8.691 1.018 RESID 15 (S): N 126.800 126.800 115.433 11.367 RESID 15 (S): H 9.493 9.493 7.980 1.513 RESID 16 (T): N 116.700 116.700 113.682 3.018 RESID 16 (T): H 7.372 7.372 8.664 -1.292 RESID 17 (M): N 119.000 119.000 118.063 0.937 RESID 17 (M): H 6.326 6.326 7.810 -1.484 RESID 18 (R): N 116.670 116.670 119.929 -3.259 RESID 18 (R): H 7.515 7.515 7.745 -0.230 RESID 19 (R): N 116.980 116.980 119.426 -2.446 RESID 19 (R): H 7.638 7.638 8.582 -0.944 RESID 20 (I): N 120.790 120.790 118.739 2.051 RESID 20 (I): H 7.789 7.789 8.271 -0.482 RESID 21 (V): N 119.340 119.340 120.122 -0.782 RESID 21 (V): H 8.389 8.389 8.070 0.319 RESID 22 (R): N 119.430 119.430 119.307 0.123 RESID 22 (R): H 8.622 8.622 8.073 0.549 RESID 24 (L): N 123.390 123.390 120.555 2.835 RESID 24 (L): H 8.490 8.490 7.981 0.509 RESID 26 (K): N 120.620 120.620 120.800 -0.180 RESID 26 (K): H 7.932 7.932 8.019 -0.087 RESID 27 (E): N 122.290 122.290 118.899 3.391 RESID 27 (E): H 7.985 7.985 8.469 -0.484 RESID 28 (L): N 117.210 117.210 117.135 0.075 RESID 28 (L): H 7.431 7.431 8.153 -0.722 RESID 29 (G): N 128.170 128.170 104.354 23.816 RESID 29 (G): H 7.735 7.735 7.642 0.093 RESID 30 (F): N 121.140 121.140 120.165 0.975 RESID 30 (F): H 8.188 8.188 7.428 0.760 RESID 31 (N): N 118.220 118.220 122.975 -4.755 RESID 31 (N): H 8.305 8.305 8.606 -0.301 RESID 33 (V): N 122.030 122.030 114.892 7.138 RESID 33 (V): H 7.522 7.522 8.721 -1.199 RESID 34 (E): N 126.880 126.880 119.517 7.363 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 126.146 -5.646 RESID 36 (A): H 8.878 8.878 8.078 0.800 RESID 37 (E): N 117.420 117.420 127.601 -10.181 RESID 37 (E): H 9.476 9.476 8.920 0.556 RESID 38 (D): N 131.500 131.500 117.443 14.057 RESID 38 (D): H 7.450 7.450 8.145 -0.695 RESID 39 (G): N 124.390 124.390 107.755 16.635 RESID 39 (G): H 8.148 8.148 7.798 0.350 RESID 40 (V): N 122.620 122.620 119.806 2.814 RESID 40 (V): H 7.962 7.962 8.137 -0.175 RESID 41 (D): N 121.110 121.110 119.432 1.678 RESID 41 (D): H 8.518 8.518 8.356 0.162 RESID 42 (A): N 116.970 116.970 122.901 -5.931 RESID 42 (A): H 8.337 8.337 7.337 1.000 RESID 43 (L): N 118.280 118.280 120.039 -1.759 RESID 43 (L): H 8.121 8.121 7.504 0.617 RESID 46 (L): N 118.530 118.530 120.526 -1.996 RESID 46 (L): H 8.748 8.748 8.086 0.662 RESID 47 (Q): N 116.820 116.820 118.635 -1.815 RESID 47 (Q): H 7.865 7.865 8.064 -0.199 RESID 48 (A): N 120.460 120.460 122.731 -2.271 RESID 48 (A): H 7.611 7.611 8.259 -0.648 RESID 49 (G): N 126.280 126.280 108.630 17.650 RESID 49 (G): H 7.574 7.574 8.182 -0.608 RESID 50 (G): N 125.810 125.810 110.788 15.022 RESID 50 (G): H 8.367 8.367 8.480 -0.113 RESID 51 (Y): N 118.740 118.740 121.012 -2.272 RESID 51 (Y): H 8.126 8.126 8.272 -0.146 RESID 52 (G): N 128.900 128.900 105.918 22.982 RESID 52 (G): H 9.556 9.556 7.906 1.650 RESID 53 (F): N 121.380 121.380 120.651 0.729 RESID 53 (F): H 7.527 7.527 7.943 -0.416 RESID 54 (V): N 127.150 127.150 121.382 5.768 RESID 54 (V): H 8.246 8.246 8.091 0.155 RESID 55 (I): N 128.130 128.130 118.689 9.441 RESID 55 (I): H 9.235 9.235 8.232 1.003 RESID 56 (S): N 118.200 118.200 119.855 -1.655 RESID 56 (S): H 8.678 8.678 8.031 0.647 RESID 57 (D): N 127.290 127.290 120.568 6.722 RESID 57 (D): H 8.412 8.412 7.604 0.808 RESID 59 (N): N 116.980 116.980 119.713 -2.733 RESID 59 (N): H 8.716 8.716 8.513 0.203 RESID 62 (N): N 112.140 112.140 118.738 -6.598 RESID 62 (N): H 8.598 8.598 7.810 0.788 RESID 63 (M): N 122.950 122.950 118.913 4.037 RESID 63 (M): H 9.192 9.192 8.620 0.572 RESID 64 (D): N 126.540 126.540 119.771 6.769 RESID 64 (D): H 8.518 8.518 8.336 0.182 RESID 66 (L): N 121.870 121.870 122.013 -0.143 RESID 66 (L): H 7.733 7.733 8.512 -0.779 RESID 67 (E): N 119.470 119.470 124.450 -4.980 RESID 67 (E): H 8.085 8.085 8.193 -0.108 RESID 68 (L): N 123.910 123.910 118.846 5.064 RESID 68 (L): H 8.299 8.299 8.041 0.258 RESID 69 (L): N 120.640 120.640 121.036 -0.396 RESID 69 (L): H 8.249 8.249 7.665 0.584 RESID 70 (K): N 116.080 116.080 120.216 -4.136 RESID 70 (K): H 8.400 8.400 8.552 -0.152 RESID 71 (T): N 117.490 117.490 114.152 3.338 RESID 71 (T): H 8.028 8.028 7.799 0.229 RESID 72 (I): N 123.640 123.640 120.629 3.011 RESID 72 (I): H 8.459 8.459 7.473 0.986 RESID 73 (R): N 113.350 113.350 118.803 -5.453 RESID 73 (R): H 8.112 8.112 8.354 -0.242 RESID 74 (A): N 118.900 118.900 122.502 -3.602 RESID 74 (A): H 7.286 7.286 8.235 -0.949 RESID 75 (D): N 121.870 121.870 120.584 1.286 RESID 75 (D): H 7.399 7.399 7.805 -0.406 RESID 76 (G): N 112.230 112.230 106.761 5.469 RESID 76 (G): H 8.728 8.728 8.217 0.511 RESID 77 (A): N 121.970 121.970 119.488 2.482 RESID 77 (A): H 8.558 8.558 7.801 0.757 RESID 78 (M): N 116.180 116.180 117.363 -1.183 RESID 78 (M): H 8.477 8.477 8.075 0.402 RESID 79 (S): N 112.910 112.910 113.942 -1.032 RESID 79 (S): H 7.436 7.436 7.465 -0.029 RESID 80 (A): N 123.080 123.080 121.777 1.303 RESID 80 (A): H 8.246 8.246 8.047 0.199 RESID 81 (L): N 124.130 124.130 120.479 3.651 RESID 81 (L): H 7.816 7.816 7.386 0.430 RESID 83 (V): N 118.860 118.860 124.018 -5.158 RESID 83 (V): H 7.731 7.731 8.565 -0.834 RESID 84 (L): N 130.450 130.450 115.518 14.932 RESID 84 (L): H 9.135 9.135 7.925 1.210 RESID 85 (M): N 124.080 124.080 113.588 10.492 RESID 85 (M): H 7.855 7.855 8.543 -0.688 RESID 86 (V): N 124.810 124.810 122.643 2.167 RESID 86 (V): H 9.198 9.198 7.634 1.564 RESID 87 (T): N 116.560 116.560 114.525 2.035 RESID 87 (T): H 8.715 8.715 8.632 0.083 RESID 88 (A): N 125.460 125.460 122.453 3.007 RESID 88 (A): H 8.807 8.807 7.720 1.087 RESID 90 (A): N 129.990 129.990 123.938 6.052 RESID 90 (A): H 9.090 9.090 7.747 1.343 RESID 91 (K): N 121.030 121.030 118.966 2.064 RESID 91 (K): H 7.197 7.197 7.975 -0.778 RESID 93 (E): N 116.280 116.280 119.448 -3.168 RESID 93 (E): H 9.648 9.648 8.381 1.267 RESID 94 (N): N 117.030 117.030 120.802 -3.772 RESID 94 (N): H 7.116 7.116 8.376 -1.260 RESID 95 (I): N 121.110 121.110 122.377 -1.267 RESID 95 (I): H 7.546 7.546 8.123 -0.577 RESID 96 (I): N 117.160 117.160 120.354 -3.194 RESID 96 (I): H 8.172 8.172 8.106 0.066 RESID 97 (A): N 120.060 120.060 122.294 -2.234 RESID 97 (A): H 7.541 7.541 7.997 -0.456 RESID 98 (A): N 119.150 119.150 122.932 -3.782 RESID 98 (A): H 8.524 8.524 8.231 0.293 RESID 100 (Q): N 118.210 118.210 119.230 -1.020 RESID 100 (Q): H 8.974 8.974 7.647 1.327 RESID 101 (A): N 117.990 117.990 122.112 -4.122 RESID 101 (A): H 7.624 7.624 7.819 -0.195 RESID 103 (A): N 123.640 123.640 120.650 2.990 RESID 103 (A): H 8.726 8.726 8.135 0.591 RESID 104 (S): N 115.000 115.000 115.284 -0.284 RESID 104 (S): H 9.114 9.114 7.598 1.516 RESID 105 (G): N 125.250 125.250 107.408 17.842 RESID 105 (G): H 7.442 7.442 7.730 -0.288 RESID 106 (Y): N 118.860 118.860 118.519 0.341 RESID 106 (Y): H 8.524 8.524 8.291 0.233 RESID 108 (V): N 127.360 127.360 117.077 10.283 RESID 108 (V): H 8.089 8.089 8.146 -0.057 RESID 109 (K): N 123.480 123.480 120.102 3.378 RESID 109 (K): H 8.376 8.376 7.807 0.569 RESID 112 (T): N 130.470 130.470 113.508 16.962 RESID 112 (T): H 7.916 7.916 8.307 -0.391 RESID 113 (A): N 122.650 122.650 129.518 -6.868 RESID 113 (A): H 9.188 9.188 8.773 0.415 RESID 114 (A): N 118.690 118.690 121.427 -2.737 RESID 114 (A): H 8.212 8.212 8.230 -0.018 RESID 116 (L): N 121.770 121.770 125.028 -3.258 RESID 116 (L): H 8.235 8.235 7.935 0.300 RESID 117 (E): N 119.060 119.060 118.763 0.297 RESID 117 (E): H 8.857 8.857 8.174 0.683 RESID 118 (E): N 117.750 117.750 121.478 -3.728 RESID 118 (E): H 7.670 7.670 8.399 -0.729 RESID 120 (L): N 118.400 118.400 120.749 -2.349 RESID 120 (L): H 8.543 8.543 7.934 0.609 RESID 121 (N): N 115.130 115.130 118.593 -3.463 RESID 121 (N): H 8.605 8.605 8.001 0.604 RESID 122 (K): N 119.730 119.730 120.557 -0.827 RESID 122 (K): H 7.585 7.585 7.914 -0.329 RESID 123 (I): N 120.980 120.980 117.698 3.282 RESID 123 (I): H 7.385 7.385 8.149 -0.764 RESID 124 (F): N 117.660 117.660 117.048 0.612 RESID 124 (F): H 9.111 9.111 8.187 0.924 RESID 125 (E): N 119.190 119.190 120.157 -0.967 RESID 125 (E): H 8.330 8.330 7.853 0.477 RESID 126 (K): N 121.310 121.310 121.035 0.275 RESID 126 (K): H 8.317 8.317 8.085 0.232 RESID 128 (G): N 110.530 110.530 106.634 3.896 RESID 128 (G): H 7.966 7.966 7.745 0.221 RESID 129 (M): N 124.430 124.430 118.057 6.373 RESID 129 (M): H 8.432 8.432 8.170 0.262 N HA C CA CB H RESID 4 (K): -3.363 ----- ----- ----- ----- 0.281 RESID 5 (E): 4.027 ----- ----- ----- ----- 0.469 RESID 6 (L): 1.035 ----- ----- ----- ----- 0.251 RESID 7 (K): 7.593 ----- ----- ----- ----- 0.320 RESID 8 (F): 14.760 ----- ----- ----- ----- 1.668 RESID 9 (L): -0.263 ----- ----- ----- ----- 0.188 RESID 10 (V): 8.008 ----- ----- ----- ----- 0.456 RESID 11 (V): 8.516 ----- ----- ----- ----- 0.722 RESID 12 (D): 0.135 ----- ----- ----- ----- 0.384 RESID 13 (D): 6.204 ----- ----- ----- ----- 1.018 RESID 15 (S): 11.367 ----- ----- ----- ----- 1.513 RESID 16 (T): 3.018 ----- ----- ----- ----- -1.292 RESID 17 (M): 0.937 ----- ----- ----- ----- -1.484 RESID 18 (R): -3.259 ----- ----- ----- ----- -0.230 RESID 19 (R): -2.446 ----- ----- ----- ----- -0.944 RESID 20 (I): 2.051 ----- ----- ----- ----- -0.482 RESID 21 (V): -0.782 ----- ----- ----- ----- 0.319 RESID 22 (R): 0.123 ----- ----- ----- ----- 0.549 RESID 24 (L): 2.835 ----- ----- ----- ----- 0.509 RESID 26 (K): -0.180 ----- ----- ----- ----- -0.087 RESID 27 (E): 3.391 ----- ----- ----- ----- -0.484 RESID 28 (L): 0.075 ----- ----- ----- ----- -0.722 RESID 29 (G): 23.816 ----- ----- ----- ----- 0.093 RESID 30 (F): 0.975 ----- ----- ----- ----- 0.760 RESID 31 (N): -4.755 ----- ----- ----- ----- -0.301 RESID 33 (V): 7.138 ----- ----- ----- ----- -1.199 RESID 34 (E): 7.363 ----- ----- ----- ----- 1.395 RESID 36 (A): -5.646 ----- ----- ----- ----- 0.800 RESID 37 (E): -10.181 ----- ----- ----- ----- 0.556 RESID 38 (D): 14.057 ----- ----- ----- ----- -0.695 RESID 39 (G): 16.635 ----- ----- ----- ----- 0.350 RESID 40 (V): 2.814 ----- ----- ----- ----- -0.175 RESID 41 (D): 1.678 ----- ----- ----- ----- 0.162 RESID 42 (A): -5.931 ----- ----- ----- ----- 1.000 RESID 43 (L): -1.759 ----- ----- ----- ----- 0.617 RESID 46 (L): -1.996 ----- ----- ----- ----- 0.662 RESID 47 (Q): -1.815 ----- ----- ----- ----- -0.199 RESID 48 (A): -2.271 ----- ----- ----- ----- -0.648 RESID 49 (G): 17.650 ----- ----- ----- ----- -0.608 RESID 50 (G): 15.022 ----- ----- ----- ----- -0.113 RESID 51 (Y): -2.272 ----- ----- ----- ----- -0.146 RESID 52 (G): 22.982 ----- ----- ----- ----- 1.650 RESID 53 (F): 0.729 ----- ----- ----- ----- -0.416 RESID 54 (V): 5.768 ----- ----- ----- ----- 0.155 RESID 55 (I): 9.441 ----- ----- ----- ----- 1.003 RESID 56 (S): -1.655 ----- ----- ----- ----- 0.647 RESID 57 (D): 6.722 ----- ----- ----- ----- 0.808 RESID 59 (N): -2.733 ----- ----- ----- ----- 0.203 RESID 62 (N): -6.598 ----- ----- ----- ----- 0.788 RESID 63 (M): 4.037 ----- ----- ----- ----- 0.572 RESID 64 (D): 6.769 ----- ----- ----- ----- 0.182 RESID 66 (L): -0.143 ----- ----- ----- ----- -0.779 RESID 67 (E): -4.980 ----- ----- ----- ----- -0.108 RESID 68 (L): 5.064 ----- ----- ----- ----- 0.258 RESID 69 (L): -0.396 ----- ----- ----- ----- 0.584 RESID 70 (K): -4.136 ----- ----- ----- ----- -0.152 RESID 71 (T): 3.338 ----- ----- ----- ----- 0.229 RESID 72 (I): 3.011 ----- ----- ----- ----- 0.986 RESID 73 (R): -5.453 ----- ----- ----- ----- -0.242 RESID 74 (A): -3.602 ----- ----- ----- ----- -0.949 RESID 75 (D): 1.286 ----- ----- ----- ----- -0.406 RESID 76 (G): 5.469 ----- ----- ----- ----- 0.511 RESID 77 (A): 2.482 ----- ----- ----- ----- 0.757 RESID 78 (M): -1.183 ----- ----- ----- ----- 0.402 RESID 79 (S): -1.032 ----- ----- ----- ----- -0.029 RESID 80 (A): 1.303 ----- ----- ----- ----- 0.199 RESID 81 (L): 3.651 ----- ----- ----- ----- 0.430 RESID 83 (V): -5.158 ----- ----- ----- ----- -0.834 RESID 84 (L): 14.932 ----- ----- ----- ----- 1.210 RESID 85 (M): 10.492 ----- ----- ----- ----- -0.688 RESID 86 (V): 2.167 ----- ----- ----- ----- 1.564 RESID 87 (T): 2.035 ----- ----- ----- ----- 0.083 RESID 88 (A): 3.007 ----- ----- ----- ----- 1.087 RESID 90 (A): 6.052 ----- ----- ----- ----- 1.343 RESID 91 (K): 2.064 ----- ----- ----- ----- -0.778 RESID 93 (E): -3.168 ----- ----- ----- ----- 1.267 RESID 94 (N): -3.772 ----- ----- ----- ----- -1.260 RESID 95 (I): -1.267 ----- ----- ----- ----- -0.577 RESID 96 (I): -3.194 ----- ----- ----- ----- 0.066 RESID 97 (A): -2.234 ----- ----- ----- ----- -0.456 RESID 98 (A): -3.782 ----- ----- ----- ----- 0.293 RESID 100 (Q): -1.020 ----- ----- ----- ----- 1.327 RESID 101 (A): -4.122 ----- ----- ----- ----- -0.195 RESID 103 (A): 2.990 ----- ----- ----- ----- 0.591 RESID 104 (S): -0.284 ----- ----- ----- ----- 1.516 RESID 105 (G): 17.842 ----- ----- ----- ----- -0.288 RESID 106 (Y): 0.341 ----- ----- ----- ----- 0.233 RESID 108 (V): 10.283 ----- ----- ----- ----- -0.057 RESID 109 (K): 3.378 ----- ----- ----- ----- 0.569 RESID 112 (T): 16.962 ----- ----- ----- ----- -0.391 RESID 113 (A): -6.868 ----- ----- ----- ----- 0.415 RESID 114 (A): -2.737 ----- ----- ----- ----- -0.018 RESID 116 (L): -3.258 ----- ----- ----- ----- 0.300 RESID 117 (E): 0.297 ----- ----- ----- ----- 0.683 RESID 118 (E): -3.728 ----- ----- ----- ----- -0.729 RESID 120 (L): -2.349 ----- ----- ----- ----- 0.609 RESID 121 (N): -3.463 ----- ----- ----- ----- 0.604 RESID 122 (K): -0.827 ----- ----- ----- ----- -0.329 RESID 123 (I): 3.282 ----- ----- ----- ----- -0.764 RESID 124 (F): 0.612 ----- ----- ----- ----- 0.924 RESID 125 (E): -0.967 ----- ----- ----- ----- 0.477 RESID 126 (K): 0.275 ----- ----- ----- ----- 0.232 RESID 128 (G): 3.896 ----- ----- ----- ----- 0.221 RESID 129 (M): 6.373 ----- ----- ----- ----- 0.262 DATA CS_STAT_INFO N RMS: 6.872 ppm Count: 105 Average Difference: -2.267 +/- 6.519 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 105 Average Difference: -0.201 +/- 0.693 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 127.155 -5.765 RESID 3 (D): H 8.589 8.589 8.467 0.122 RESID 4 (K): N 122.470 122.470 115.875 6.595 RESID 4 (K): H 8.529 8.529 8.090 0.439 RESID 5 (E): N 119.020 119.020 118.571 0.449 RESID 5 (E): H 8.702 8.702 8.449 0.253 RESID 6 (L): N 124.230 124.230 121.467 2.763 RESID 6 (L): H 7.530 7.530 7.425 0.105 RESID 7 (K): N 126.090 126.090 123.026 3.064 RESID 7 (K): H 8.486 8.486 8.003 0.483 RESID 8 (F): N 128.540 128.540 115.376 13.164 RESID 8 (F): H 9.206 9.206 8.253 0.953 RESID 9 (L): N 121.920 121.920 122.278 -0.358 RESID 9 (L): H 8.827 8.827 7.757 1.070 RESID 10 (V): N 127.280 127.280 118.814 8.466 RESID 10 (V): H 8.983 8.983 8.780 0.203 RESID 11 (V): N 127.250 127.250 118.371 8.879 RESID 11 (V): H 9.251 9.251 8.396 0.855 RESID 12 (D): N 123.770 123.770 125.038 -1.268 RESID 12 (D): H 8.144 8.144 7.646 0.498 RESID 13 (D): N 124.940 124.940 118.923 6.017 RESID 13 (D): H 9.709 9.709 8.821 0.888 RESID 15 (S): N 126.800 126.800 115.912 10.888 RESID 15 (S): H 9.493 9.493 8.004 1.489 RESID 16 (T): N 116.700 116.700 114.220 2.480 RESID 16 (T): H 7.372 7.372 8.551 -1.179 RESID 17 (M): N 119.000 119.000 118.074 0.926 RESID 17 (M): H 6.326 6.326 7.818 -1.492 RESID 18 (R): N 116.670 116.670 119.926 -3.256 RESID 18 (R): H 7.515 7.515 7.744 -0.229 RESID 19 (R): N 116.980 116.980 119.422 -2.442 RESID 19 (R): H 7.638 7.638 8.580 -0.942 RESID 20 (I): N 120.790 120.790 118.757 2.033 RESID 20 (I): H 7.789 7.789 8.275 -0.486 RESID 21 (V): N 119.340 119.340 120.126 -0.786 RESID 21 (V): H 8.389 8.389 8.074 0.315 RESID 22 (R): N 119.430 119.430 119.313 0.117 RESID 22 (R): H 8.622 8.622 8.079 0.543 RESID 24 (L): N 123.390 123.390 120.560 2.830 RESID 24 (L): H 8.490 8.490 7.987 0.503 RESID 26 (K): N 120.620 120.620 120.082 0.538 RESID 26 (K): H 7.932 7.932 7.953 -0.021 RESID 27 (E): N 122.290 122.290 118.890 3.400 RESID 27 (E): H 7.985 7.985 8.463 -0.478 RESID 28 (L): N 117.210 117.210 117.161 0.049 RESID 28 (L): H 7.431 7.431 8.157 -0.726 RESID 29 (G): N 128.170 128.170 104.345 23.825 RESID 29 (G): H 7.735 7.735 7.643 0.092 RESID 30 (F): N 121.140 121.140 120.038 1.102 RESID 30 (F): H 8.188 8.188 7.431 0.757 RESID 31 (N): N 118.220 118.220 122.909 -4.689 RESID 31 (N): H 8.305 8.305 8.731 -0.426 RESID 33 (V): N 122.030 122.030 114.880 7.150 RESID 33 (V): H 7.522 7.522 8.722 -1.200 RESID 34 (E): N 126.880 126.880 119.512 7.368 RESID 34 (E): H 9.124 9.124 7.728 1.396 RESID 36 (A): N 120.500 120.500 127.416 -6.916 RESID 36 (A): H 8.878 8.878 8.265 0.613 RESID 37 (E): N 117.420 117.420 127.596 -10.176 RESID 37 (E): H 9.476 9.476 8.920 0.556 RESID 38 (D): N 131.500 131.500 117.938 13.562 RESID 38 (D): H 7.450 7.450 8.200 -0.750 RESID 39 (G): N 124.390 124.390 108.514 15.876 RESID 39 (G): H 8.148 8.148 7.729 0.419 RESID 40 (V): N 122.620 122.620 119.338 3.282 RESID 40 (V): H 7.962 7.962 8.054 -0.092 RESID 41 (D): N 121.110 121.110 119.277 1.833 RESID 41 (D): H 8.518 8.518 8.372 0.146 RESID 42 (A): N 116.970 116.970 122.924 -5.954 RESID 42 (A): H 8.337 8.337 7.349 0.988 RESID 43 (L): N 118.280 118.280 120.048 -1.768 RESID 43 (L): H 8.121 8.121 7.502 0.619 RESID 46 (L): N 118.530 118.530 120.410 -1.880 RESID 46 (L): H 8.748 8.748 8.084 0.664 RESID 47 (Q): N 116.820 116.820 118.630 -1.810 RESID 47 (Q): H 7.865 7.865 8.066 -0.201 RESID 48 (A): N 120.460 120.460 122.738 -2.278 RESID 48 (A): H 7.611 7.611 8.267 -0.656 RESID 49 (G): N 126.280 126.280 108.633 17.647 RESID 49 (G): H 7.574 7.574 8.187 -0.613 RESID 50 (G): N 125.810 125.810 111.251 14.559 RESID 50 (G): H 8.367 8.367 8.497 -0.130 RESID 51 (Y): N 118.740 118.740 121.049 -2.309 RESID 51 (Y): H 8.126 8.126 8.302 -0.176 RESID 52 (G): N 128.900 128.900 105.918 22.982 RESID 52 (G): H 9.556 9.556 7.917 1.639 RESID 53 (F): N 121.380 121.380 120.675 0.705 RESID 53 (F): H 7.527 7.527 7.993 -0.466 RESID 54 (V): N 127.150 127.150 121.452 5.698 RESID 54 (V): H 8.246 8.246 8.205 0.041 RESID 55 (I): N 128.130 128.130 118.746 9.384 RESID 55 (I): H 9.235 9.235 8.179 1.056 RESID 56 (S): N 118.200 118.200 119.388 -1.188 RESID 56 (S): H 8.678 8.678 7.814 0.864 RESID 57 (D): N 127.290 127.290 117.111 10.179 RESID 57 (D): H 8.412 8.412 7.034 1.378 RESID 59 (N): N 116.980 116.980 119.703 -2.723 RESID 59 (N): H 8.716 8.716 7.978 0.738 RESID 62 (N): N 112.140 112.140 118.923 -6.783 RESID 62 (N): H 8.598 8.598 7.843 0.755 RESID 63 (M): N 122.950 122.950 119.564 3.386 RESID 63 (M): H 9.192 9.192 8.593 0.599 RESID 64 (D): N 126.540 126.540 120.047 6.493 RESID 64 (D): H 8.518 8.518 8.342 0.176 RESID 66 (L): N 121.870 121.870 122.584 -0.714 RESID 66 (L): H 7.733 7.733 8.465 -0.732 RESID 67 (E): N 119.470 119.470 124.459 -4.989 RESID 67 (E): H 8.085 8.085 8.205 -0.120 RESID 68 (L): N 123.910 123.910 118.667 5.243 RESID 68 (L): H 8.299 8.299 7.989 0.310 RESID 69 (L): N 120.640 120.640 121.052 -0.412 RESID 69 (L): H 8.249 8.249 7.675 0.574 RESID 70 (K): N 116.080 116.080 120.257 -4.177 RESID 70 (K): H 8.400 8.400 8.530 -0.130 RESID 71 (T): N 117.490 117.490 114.064 3.426 RESID 71 (T): H 8.028 8.028 7.743 0.285 RESID 72 (I): N 123.640 123.640 120.568 3.072 RESID 72 (I): H 8.459 8.459 7.512 0.947 RESID 73 (R): N 113.350 113.350 118.812 -5.462 RESID 73 (R): H 8.112 8.112 8.360 -0.248 RESID 74 (A): N 118.900 118.900 122.508 -3.608 RESID 74 (A): H 7.286 7.286 8.239 -0.953 RESID 75 (D): N 121.870 121.870 120.583 1.287 RESID 75 (D): H 7.399 7.399 7.810 -0.411 RESID 76 (G): N 112.230 112.230 106.739 5.491 RESID 76 (G): H 8.728 8.728 8.221 0.507 RESID 77 (A): N 121.970 121.970 119.499 2.471 RESID 77 (A): H 8.558 8.558 7.806 0.752 RESID 78 (M): N 116.180 116.180 117.349 -1.169 RESID 78 (M): H 8.477 8.477 8.077 0.400 RESID 79 (S): N 112.910 112.910 113.949 -1.039 RESID 79 (S): H 7.436 7.436 7.467 -0.031 RESID 80 (A): N 123.080 123.080 121.772 1.308 RESID 80 (A): H 8.246 8.246 8.045 0.201 RESID 81 (L): N 124.130 124.130 120.480 3.650 RESID 81 (L): H 7.816 7.816 7.386 0.430 RESID 83 (V): N 118.860 118.860 123.969 -5.109 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.502 14.948 RESID 84 (L): H 9.135 9.135 7.927 1.208 RESID 85 (M): N 124.080 124.080 113.599 10.481 RESID 85 (M): H 7.855 7.855 8.545 -0.690 RESID 86 (V): N 124.810 124.810 122.643 2.167 RESID 86 (V): H 9.198 9.198 7.636 1.562 RESID 87 (T): N 116.560 116.560 114.522 2.038 RESID 87 (T): H 8.715 8.715 8.629 0.086 RESID 88 (A): N 125.460 125.460 122.465 2.995 RESID 88 (A): H 8.807 8.807 7.721 1.086 RESID 90 (A): N 129.990 129.990 123.951 6.039 RESID 90 (A): H 9.090 9.090 7.749 1.341 RESID 91 (K): N 121.030 121.030 118.955 2.075 RESID 91 (K): H 7.197 7.197 7.979 -0.782 RESID 93 (E): N 116.280 116.280 119.463 -3.183 RESID 93 (E): H 9.648 9.648 8.387 1.261 RESID 94 (N): N 117.030 117.030 120.802 -3.772 RESID 94 (N): H 7.116 7.116 8.378 -1.262 RESID 95 (I): N 121.110 121.110 122.400 -1.290 RESID 95 (I): H 7.546 7.546 8.137 -0.591 RESID 96 (I): N 117.160 117.160 120.352 -3.192 RESID 96 (I): H 8.172 8.172 8.117 0.055 RESID 97 (A): N 120.060 120.060 122.319 -2.259 RESID 97 (A): H 7.541 7.541 8.012 -0.471 RESID 98 (A): N 119.150 119.150 122.960 -3.810 RESID 98 (A): H 8.524 8.524 8.252 0.272 RESID 100 (Q): N 118.210 118.210 119.259 -1.049 RESID 100 (Q): H 8.974 8.974 7.668 1.306 RESID 101 (A): N 117.990 117.990 122.151 -4.161 RESID 101 (A): H 7.624 7.624 7.859 -0.235 RESID 103 (A): N 123.640 123.640 120.650 2.990 RESID 103 (A): H 8.726 8.726 8.155 0.571 RESID 104 (S): N 115.000 115.000 115.256 -0.256 RESID 104 (S): H 9.114 9.114 7.601 1.513 RESID 105 (G): N 125.250 125.250 107.369 17.881 RESID 105 (G): H 7.442 7.442 7.722 -0.280 RESID 106 (Y): N 118.860 118.860 118.386 0.474 RESID 106 (Y): H 8.524 8.524 8.144 0.380 RESID 108 (V): N 127.360 127.360 117.006 10.354 RESID 108 (V): H 8.089 8.089 8.066 0.023 RESID 109 (K): N 123.480 123.480 120.052 3.428 RESID 109 (K): H 8.376 8.376 7.743 0.633 RESID 112 (T): N 130.470 130.470 113.488 16.982 RESID 112 (T): H 7.916 7.916 8.310 -0.394 RESID 113 (A): N 122.650 122.650 129.513 -6.863 RESID 113 (A): H 9.188 9.188 8.773 0.415 RESID 114 (A): N 118.690 118.690 121.432 -2.742 RESID 114 (A): H 8.212 8.212 8.232 -0.020 RESID 116 (L): N 121.770 121.770 125.039 -3.269 RESID 116 (L): H 8.235 8.235 7.943 0.292 RESID 117 (E): N 119.060 119.060 118.794 0.266 RESID 117 (E): H 8.857 8.857 8.181 0.676 RESID 118 (E): N 117.750 117.750 121.484 -3.734 RESID 118 (E): H 7.670 7.670 8.407 -0.737 RESID 120 (L): N 118.400 118.400 120.767 -2.367 RESID 120 (L): H 8.543 8.543 7.942 0.601 RESID 121 (N): N 115.130 115.130 118.587 -3.457 RESID 121 (N): H 8.605 8.605 8.009 0.596 RESID 122 (K): N 119.730 119.730 120.564 -0.834 RESID 122 (K): H 7.585 7.585 7.917 -0.332 RESID 123 (I): N 120.980 120.980 117.713 3.267 RESID 123 (I): H 7.385 7.385 8.155 -0.770 RESID 124 (F): N 117.660 117.660 117.046 0.614 RESID 124 (F): H 9.111 9.111 8.188 0.923 RESID 125 (E): N 119.190 119.190 120.160 -0.970 RESID 125 (E): H 8.330 8.330 7.854 0.476 RESID 126 (K): N 121.310 121.310 121.025 0.285 RESID 126 (K): H 8.317 8.317 8.085 0.232 RESID 128 (G): N 110.530 110.530 106.633 3.897 RESID 128 (G): H 7.966 7.966 7.746 0.220 RESID 129 (M): N 124.430 124.430 118.181 6.249 RESID 129 (M): H 8.432 8.432 8.191 0.241 N HA C CA CB H RESID 4 (K): 6.595 ----- ----- ----- ----- 0.439 RESID 5 (E): 0.449 ----- ----- ----- ----- 0.253 RESID 6 (L): 2.763 ----- ----- ----- ----- 0.105 RESID 7 (K): 3.064 ----- ----- ----- ----- 0.483 RESID 8 (F): 13.164 ----- ----- ----- ----- 0.953 RESID 9 (L): -0.358 ----- ----- ----- ----- 1.070 RESID 10 (V): 8.466 ----- ----- ----- ----- 0.203 RESID 11 (V): 8.879 ----- ----- ----- ----- 0.855 RESID 12 (D): -1.268 ----- ----- ----- ----- 0.498 RESID 13 (D): 6.017 ----- ----- ----- ----- 0.888 RESID 15 (S): 10.888 ----- ----- ----- ----- 1.489 RESID 16 (T): 2.480 ----- ----- ----- ----- -1.179 RESID 17 (M): 0.926 ----- ----- ----- ----- -1.492 RESID 18 (R): -3.256 ----- ----- ----- ----- -0.229 RESID 19 (R): -2.442 ----- ----- ----- ----- -0.942 RESID 20 (I): 2.033 ----- ----- ----- ----- -0.486 RESID 21 (V): -0.786 ----- ----- ----- ----- 0.315 RESID 22 (R): 0.117 ----- ----- ----- ----- 0.543 RESID 24 (L): 2.830 ----- ----- ----- ----- 0.503 RESID 26 (K): 0.538 ----- ----- ----- ----- -0.021 RESID 27 (E): 3.400 ----- ----- ----- ----- -0.478 RESID 28 (L): 0.049 ----- ----- ----- ----- -0.726 RESID 29 (G): 23.825 ----- ----- ----- ----- 0.092 RESID 30 (F): 1.102 ----- ----- ----- ----- 0.757 RESID 31 (N): -4.689 ----- ----- ----- ----- -0.426 RESID 33 (V): 7.150 ----- ----- ----- ----- -1.200 RESID 34 (E): 7.368 ----- ----- ----- ----- 1.396 RESID 36 (A): -6.916 ----- ----- ----- ----- 0.613 RESID 37 (E): -10.176 ----- ----- ----- ----- 0.556 RESID 38 (D): 13.562 ----- ----- ----- ----- -0.750 RESID 39 (G): 15.876 ----- ----- ----- ----- 0.419 RESID 40 (V): 3.282 ----- ----- ----- ----- -0.092 RESID 41 (D): 1.833 ----- ----- ----- ----- 0.146 RESID 42 (A): -5.954 ----- ----- ----- ----- 0.988 RESID 43 (L): -1.768 ----- ----- ----- ----- 0.619 RESID 46 (L): -1.880 ----- ----- ----- ----- 0.664 RESID 47 (Q): -1.810 ----- ----- ----- ----- -0.201 RESID 48 (A): -2.278 ----- ----- ----- ----- -0.656 RESID 49 (G): 17.647 ----- ----- ----- ----- -0.613 RESID 50 (G): 14.559 ----- ----- ----- ----- -0.130 RESID 51 (Y): -2.309 ----- ----- ----- ----- -0.176 RESID 52 (G): 22.982 ----- ----- ----- ----- 1.639 RESID 53 (F): 0.705 ----- ----- ----- ----- -0.466 RESID 54 (V): 5.698 ----- ----- ----- ----- 0.041 RESID 55 (I): 9.384 ----- ----- ----- ----- 1.056 RESID 56 (S): -1.188 ----- ----- ----- ----- 0.864 RESID 57 (D): 10.179 ----- ----- ----- ----- 1.378 RESID 59 (N): -2.723 ----- ----- ----- ----- 0.738 RESID 62 (N): -6.783 ----- ----- ----- ----- 0.755 RESID 63 (M): 3.386 ----- ----- ----- ----- 0.599 RESID 64 (D): 6.493 ----- ----- ----- ----- 0.176 RESID 66 (L): -0.714 ----- ----- ----- ----- -0.732 RESID 67 (E): -4.989 ----- ----- ----- ----- -0.120 RESID 68 (L): 5.243 ----- ----- ----- ----- 0.310 RESID 69 (L): -0.412 ----- ----- ----- ----- 0.574 RESID 70 (K): -4.177 ----- ----- ----- ----- -0.130 RESID 71 (T): 3.426 ----- ----- ----- ----- 0.285 RESID 72 (I): 3.072 ----- ----- ----- ----- 0.947 RESID 73 (R): -5.462 ----- ----- ----- ----- -0.248 RESID 74 (A): -3.608 ----- ----- ----- ----- -0.953 RESID 75 (D): 1.287 ----- ----- ----- ----- -0.411 RESID 76 (G): 5.491 ----- ----- ----- ----- 0.507 RESID 77 (A): 2.471 ----- ----- ----- ----- 0.752 RESID 78 (M): -1.169 ----- ----- ----- ----- 0.400 RESID 79 (S): -1.039 ----- ----- ----- ----- -0.031 RESID 80 (A): 1.308 ----- ----- ----- ----- 0.201 RESID 81 (L): 3.650 ----- ----- ----- ----- 0.430 RESID 83 (V): -5.109 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.948 ----- ----- ----- ----- 1.208 RESID 85 (M): 10.481 ----- ----- ----- ----- -0.690 RESID 86 (V): 2.167 ----- ----- ----- ----- 1.562 RESID 87 (T): 2.038 ----- ----- ----- ----- 0.086 RESID 88 (A): 2.995 ----- ----- ----- ----- 1.086 RESID 90 (A): 6.039 ----- ----- ----- ----- 1.341 RESID 91 (K): 2.075 ----- ----- ----- ----- -0.782 RESID 93 (E): -3.183 ----- ----- ----- ----- 1.261 RESID 94 (N): -3.772 ----- ----- ----- ----- -1.262 RESID 95 (I): -1.290 ----- ----- ----- ----- -0.591 RESID 96 (I): -3.192 ----- ----- ----- ----- 0.055 RESID 97 (A): -2.259 ----- ----- ----- ----- -0.471 RESID 98 (A): -3.810 ----- ----- ----- ----- 0.272 RESID 100 (Q): -1.049 ----- ----- ----- ----- 1.306 RESID 101 (A): -4.161 ----- ----- ----- ----- -0.235 RESID 103 (A): 2.990 ----- ----- ----- ----- 0.571 RESID 104 (S): -0.256 ----- ----- ----- ----- 1.513 RESID 105 (G): 17.881 ----- ----- ----- ----- -0.280 RESID 106 (Y): 0.474 ----- ----- ----- ----- 0.380 RESID 108 (V): 10.354 ----- ----- ----- ----- 0.023 RESID 109 (K): 3.428 ----- ----- ----- ----- 0.633 RESID 112 (T): 16.982 ----- ----- ----- ----- -0.394 RESID 113 (A): -6.863 ----- ----- ----- ----- 0.415 RESID 114 (A): -2.742 ----- ----- ----- ----- -0.020 RESID 116 (L): -3.269 ----- ----- ----- ----- 0.292 RESID 117 (E): 0.266 ----- ----- ----- ----- 0.676 RESID 118 (E): -3.734 ----- ----- ----- ----- -0.737 RESID 120 (L): -2.367 ----- ----- ----- ----- 0.601 RESID 121 (N): -3.457 ----- ----- ----- ----- 0.596 RESID 122 (K): -0.834 ----- ----- ----- ----- -0.332 RESID 123 (I): 3.267 ----- ----- ----- ----- -0.770 RESID 124 (F): 0.614 ----- ----- ----- ----- 0.923 RESID 125 (E): -0.970 ----- ----- ----- ----- 0.476 RESID 126 (K): 0.285 ----- ----- ----- ----- 0.232 RESID 128 (G): 3.897 ----- ----- ----- ----- 0.220 RESID 129 (M): 6.249 ----- ----- ----- ----- 0.241 DATA CS_STAT_INFO N RMS: 6.861 ppm Count: 105 Average Difference: -2.236 +/- 6.518 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 105 Average Difference: -0.212 +/- 0.696 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 122.425 -1.035 RESID 3 (D): H 8.589 8.589 8.207 0.382 RESID 4 (K): N 122.470 122.470 125.580 -3.110 RESID 4 (K): H 8.529 8.529 8.957 -0.427 RESID 5 (E): N 119.020 119.020 114.256 4.764 RESID 5 (E): H 8.702 8.702 8.263 0.439 RESID 6 (L): N 124.230 124.230 123.400 0.830 RESID 6 (L): H 7.530 7.530 7.915 -0.385 RESID 7 (K): N 126.090 126.090 122.972 3.118 RESID 7 (K): H 8.486 8.486 8.256 0.230 RESID 8 (F): N 128.540 128.540 119.316 9.224 RESID 8 (F): H 9.206 9.206 8.258 0.948 RESID 9 (L): N 121.920 121.920 122.327 -0.407 RESID 9 (L): H 8.827 8.827 7.360 1.467 RESID 10 (V): N 127.280 127.280 119.404 7.876 RESID 10 (V): H 8.983 8.983 8.666 0.317 RESID 11 (V): N 127.250 127.250 119.777 7.473 RESID 11 (V): H 9.251 9.251 8.461 0.790 RESID 12 (D): N 123.770 123.770 123.742 0.028 RESID 12 (D): H 8.144 8.144 7.692 0.452 RESID 13 (D): N 124.940 124.940 119.112 5.828 RESID 13 (D): H 9.709 9.709 8.800 0.909 RESID 15 (S): N 126.800 126.800 116.135 10.665 RESID 15 (S): H 9.493 9.493 8.045 1.448 RESID 16 (T): N 116.700 116.700 114.467 2.233 RESID 16 (T): H 7.372 7.372 8.572 -1.200 RESID 17 (M): N 119.000 119.000 118.065 0.935 RESID 17 (M): H 6.326 6.326 7.810 -1.484 RESID 18 (R): N 116.670 116.670 119.927 -3.257 RESID 18 (R): H 7.515 7.515 7.742 -0.227 RESID 19 (R): N 116.980 116.980 119.431 -2.451 RESID 19 (R): H 7.638 7.638 8.582 -0.944 RESID 20 (I): N 120.790 120.790 118.741 2.049 RESID 20 (I): H 7.789 7.789 8.270 -0.481 RESID 21 (V): N 119.340 119.340 120.130 -0.790 RESID 21 (V): H 8.389 8.389 8.077 0.312 RESID 22 (R): N 119.430 119.430 119.313 0.117 RESID 22 (R): H 8.622 8.622 8.076 0.546 RESID 24 (L): N 123.390 123.390 120.548 2.842 RESID 24 (L): H 8.490 8.490 7.983 0.507 RESID 26 (K): N 120.620 120.620 120.094 0.526 RESID 26 (K): H 7.932 7.932 7.955 -0.023 RESID 27 (E): N 122.290 122.290 118.892 3.398 RESID 27 (E): H 7.985 7.985 8.460 -0.475 RESID 28 (L): N 117.210 117.210 117.133 0.077 RESID 28 (L): H 7.431 7.431 8.155 -0.724 RESID 29 (G): N 128.170 128.170 104.348 23.822 RESID 29 (G): H 7.735 7.735 7.644 0.091 RESID 30 (F): N 121.140 121.140 119.908 1.232 RESID 30 (F): H 8.188 8.188 7.414 0.774 RESID 31 (N): N 118.220 118.220 122.957 -4.737 RESID 31 (N): H 8.305 8.305 8.604 -0.299 RESID 33 (V): N 122.030 122.030 114.885 7.145 RESID 33 (V): H 7.522 7.522 8.721 -1.199 RESID 34 (E): N 126.880 126.880 119.525 7.355 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 126.514 -6.014 RESID 36 (A): H 8.878 8.878 8.100 0.778 RESID 37 (E): N 117.420 117.420 127.605 -10.185 RESID 37 (E): H 9.476 9.476 8.920 0.556 RESID 38 (D): N 131.500 131.500 117.609 13.891 RESID 38 (D): H 7.450 7.450 8.207 -0.757 RESID 39 (G): N 124.390 124.390 108.190 16.200 RESID 39 (G): H 8.148 8.148 7.750 0.398 RESID 40 (V): N 122.620 122.620 120.006 2.614 RESID 40 (V): H 7.962 7.962 8.057 -0.095 RESID 41 (D): N 121.110 121.110 119.034 2.076 RESID 41 (D): H 8.518 8.518 8.285 0.233 RESID 42 (A): N 116.970 116.970 122.653 -5.683 RESID 42 (A): H 8.337 8.337 7.309 1.028 RESID 43 (L): N 118.280 118.280 120.044 -1.764 RESID 43 (L): H 8.121 8.121 7.503 0.618 RESID 46 (L): N 118.530 118.530 120.352 -1.822 RESID 46 (L): H 8.748 8.748 8.045 0.703 RESID 47 (Q): N 116.820 116.820 118.618 -1.798 RESID 47 (Q): H 7.865 7.865 8.064 -0.199 RESID 48 (A): N 120.460 120.460 122.732 -2.272 RESID 48 (A): H 7.611 7.611 8.262 -0.651 RESID 49 (G): N 126.280 126.280 108.643 17.637 RESID 49 (G): H 7.574 7.574 8.187 -0.613 RESID 50 (G): N 125.810 125.810 110.953 14.857 RESID 50 (G): H 8.367 8.367 8.473 -0.106 RESID 51 (Y): N 118.740 118.740 121.028 -2.288 RESID 51 (Y): H 8.126 8.126 8.292 -0.166 RESID 52 (G): N 128.900 128.900 105.931 22.969 RESID 52 (G): H 9.556 9.556 7.919 1.637 RESID 53 (F): N 121.380 121.380 120.705 0.675 RESID 53 (F): H 7.527 7.527 8.002 -0.475 RESID 54 (V): N 127.150 127.150 121.533 5.617 RESID 54 (V): H 8.246 8.246 8.230 0.016 RESID 55 (I): N 128.130 128.130 118.829 9.301 RESID 55 (I): H 9.235 9.235 8.240 0.995 RESID 56 (S): N 118.200 118.200 119.337 -1.137 RESID 56 (S): H 8.678 8.678 7.882 0.796 RESID 57 (D): N 127.290 127.290 117.559 9.731 RESID 57 (D): H 8.412 8.412 7.228 1.184 RESID 59 (N): N 116.980 116.980 120.265 -3.285 RESID 59 (N): H 8.716 8.716 7.985 0.731 RESID 62 (N): N 112.140 112.140 119.259 -7.119 RESID 62 (N): H 8.598 8.598 7.854 0.744 RESID 63 (M): N 122.950 122.950 119.792 3.158 RESID 63 (M): H 9.192 9.192 8.586 0.606 RESID 64 (D): N 126.540 126.540 119.404 7.136 RESID 64 (D): H 8.518 8.518 8.308 0.210 RESID 66 (L): N 121.870 121.870 122.293 -0.423 RESID 66 (L): H 7.733 7.733 8.497 -0.764 RESID 67 (E): N 119.470 119.470 124.448 -4.978 RESID 67 (E): H 8.085 8.085 8.208 -0.123 RESID 68 (L): N 123.910 123.910 118.953 4.957 RESID 68 (L): H 8.299 8.299 8.025 0.274 RESID 69 (L): N 120.640 120.640 121.064 -0.424 RESID 69 (L): H 8.249 8.249 7.677 0.572 RESID 70 (K): N 116.080 116.080 120.326 -4.246 RESID 70 (K): H 8.400 8.400 8.490 -0.090 RESID 71 (T): N 117.490 117.490 113.924 3.566 RESID 71 (T): H 8.028 8.028 7.701 0.327 RESID 72 (I): N 123.640 123.640 120.260 3.380 RESID 72 (I): H 8.459 8.459 7.521 0.938 RESID 73 (R): N 113.350 113.350 118.809 -5.459 RESID 73 (R): H 8.112 8.112 8.353 -0.241 RESID 74 (A): N 118.900 118.900 122.504 -3.604 RESID 74 (A): H 7.286 7.286 8.238 -0.952 RESID 75 (D): N 121.870 121.870 120.599 1.271 RESID 75 (D): H 7.399 7.399 7.810 -0.411 RESID 76 (G): N 112.230 112.230 106.752 5.478 RESID 76 (G): H 8.728 8.728 8.221 0.507 RESID 77 (A): N 121.970 121.970 119.502 2.468 RESID 77 (A): H 8.558 8.558 7.805 0.753 RESID 78 (M): N 116.180 116.180 117.360 -1.180 RESID 78 (M): H 8.477 8.477 8.075 0.402 RESID 79 (S): N 112.910 112.910 113.952 -1.042 RESID 79 (S): H 7.436 7.436 7.466 -0.030 RESID 80 (A): N 123.080 123.080 121.773 1.307 RESID 80 (A): H 8.246 8.246 8.048 0.198 RESID 81 (L): N 124.130 124.130 120.477 3.653 RESID 81 (L): H 7.816 7.816 7.386 0.430 RESID 83 (V): N 118.860 118.860 123.972 -5.112 RESID 83 (V): H 7.731 7.731 8.566 -0.835 RESID 84 (L): N 130.450 130.450 115.469 14.981 RESID 84 (L): H 9.135 9.135 7.926 1.209 RESID 85 (M): N 124.080 124.080 113.591 10.489 RESID 85 (M): H 7.855 7.855 8.544 -0.689 RESID 86 (V): N 124.810 124.810 122.644 2.166 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.528 2.032 RESID 87 (T): H 8.715 8.715 8.640 0.075 RESID 88 (A): N 125.460 125.460 122.456 3.004 RESID 88 (A): H 8.807 8.807 7.722 1.085 RESID 90 (A): N 129.990 129.990 123.944 6.046 RESID 90 (A): H 9.090 9.090 7.748 1.342 RESID 91 (K): N 121.030 121.030 118.971 2.059 RESID 91 (K): H 7.197 7.197 7.974 -0.777 RESID 93 (E): N 116.280 116.280 119.456 -3.176 RESID 93 (E): H 9.648 9.648 8.386 1.262 RESID 94 (N): N 117.030 117.030 120.810 -3.780 RESID 94 (N): H 7.116 7.116 8.378 -1.262 RESID 95 (I): N 121.110 121.110 122.388 -1.278 RESID 95 (I): H 7.546 7.546 8.137 -0.591 RESID 96 (I): N 117.160 117.160 120.352 -3.192 RESID 96 (I): H 8.172 8.172 8.116 0.056 RESID 97 (A): N 120.060 120.060 122.313 -2.253 RESID 97 (A): H 7.541 7.541 8.006 -0.465 RESID 98 (A): N 119.150 119.150 122.964 -3.814 RESID 98 (A): H 8.524 8.524 8.256 0.268 RESID 100 (Q): N 118.210 118.210 119.245 -1.035 RESID 100 (Q): H 8.974 8.974 7.666 1.308 RESID 101 (A): N 117.990 117.990 122.148 -4.158 RESID 101 (A): H 7.624 7.624 7.858 -0.234 RESID 103 (A): N 123.640 123.640 120.668 2.972 RESID 103 (A): H 8.726 8.726 8.159 0.567 RESID 104 (S): N 115.000 115.000 115.281 -0.281 RESID 104 (S): H 9.114 9.114 7.617 1.497 RESID 105 (G): N 125.250 125.250 107.427 17.823 RESID 105 (G): H 7.442 7.442 7.774 -0.332 RESID 106 (Y): N 118.860 118.860 118.453 0.407 RESID 106 (Y): H 8.524 8.524 8.192 0.332 RESID 108 (V): N 127.360 127.360 117.036 10.324 RESID 108 (V): H 8.089 8.089 8.117 -0.028 RESID 109 (K): N 123.480 123.480 120.077 3.403 RESID 109 (K): H 8.376 8.376 7.777 0.599 RESID 112 (T): N 130.470 130.470 113.527 16.943 RESID 112 (T): H 7.916 7.916 8.318 -0.402 RESID 113 (A): N 122.650 122.650 129.511 -6.861 RESID 113 (A): H 9.188 9.188 8.776 0.412 RESID 114 (A): N 118.690 118.690 121.431 -2.741 RESID 114 (A): H 8.212 8.212 8.235 -0.023 RESID 116 (L): N 121.770 121.770 124.746 -2.976 RESID 116 (L): H 8.235 8.235 7.952 0.283 RESID 117 (E): N 119.060 119.060 118.783 0.277 RESID 117 (E): H 8.857 8.857 8.177 0.680 RESID 118 (E): N 117.750 117.750 121.492 -3.742 RESID 118 (E): H 7.670 7.670 8.407 -0.737 RESID 120 (L): N 118.400 118.400 120.763 -2.363 RESID 120 (L): H 8.543 8.543 7.942 0.601 RESID 121 (N): N 115.130 115.130 118.596 -3.466 RESID 121 (N): H 8.605 8.605 8.010 0.595 RESID 122 (K): N 119.730 119.730 120.560 -0.830 RESID 122 (K): H 7.585 7.585 7.917 -0.332 RESID 123 (I): N 120.980 120.980 117.722 3.258 RESID 123 (I): H 7.385 7.385 8.149 -0.764 RESID 124 (F): N 117.660 117.660 117.044 0.616 RESID 124 (F): H 9.111 9.111 8.199 0.912 RESID 125 (E): N 119.190 119.190 120.153 -0.963 RESID 125 (E): H 8.330 8.330 7.856 0.474 RESID 126 (K): N 121.310 121.310 121.033 0.277 RESID 126 (K): H 8.317 8.317 8.086 0.231 RESID 128 (G): N 110.530 110.530 106.628 3.902 RESID 128 (G): H 7.966 7.966 7.748 0.218 RESID 129 (M): N 124.430 124.430 118.181 6.249 RESID 129 (M): H 8.432 8.432 8.191 0.241 N HA C CA CB H RESID 4 (K): -3.110 ----- ----- ----- ----- -0.427 RESID 5 (E): 4.764 ----- ----- ----- ----- 0.439 RESID 6 (L): 0.830 ----- ----- ----- ----- -0.385 RESID 7 (K): 3.118 ----- ----- ----- ----- 0.230 RESID 8 (F): 9.224 ----- ----- ----- ----- 0.948 RESID 9 (L): -0.407 ----- ----- ----- ----- 1.467 RESID 10 (V): 7.876 ----- ----- ----- ----- 0.317 RESID 11 (V): 7.473 ----- ----- ----- ----- 0.790 RESID 12 (D): 0.028 ----- ----- ----- ----- 0.452 RESID 13 (D): 5.828 ----- ----- ----- ----- 0.909 RESID 15 (S): 10.665 ----- ----- ----- ----- 1.448 RESID 16 (T): 2.233 ----- ----- ----- ----- -1.200 RESID 17 (M): 0.935 ----- ----- ----- ----- -1.484 RESID 18 (R): -3.257 ----- ----- ----- ----- -0.227 RESID 19 (R): -2.451 ----- ----- ----- ----- -0.944 RESID 20 (I): 2.049 ----- ----- ----- ----- -0.481 RESID 21 (V): -0.790 ----- ----- ----- ----- 0.312 RESID 22 (R): 0.117 ----- ----- ----- ----- 0.546 RESID 24 (L): 2.842 ----- ----- ----- ----- 0.507 RESID 26 (K): 0.526 ----- ----- ----- ----- -0.023 RESID 27 (E): 3.398 ----- ----- ----- ----- -0.475 RESID 28 (L): 0.077 ----- ----- ----- ----- -0.724 RESID 29 (G): 23.822 ----- ----- ----- ----- 0.091 RESID 30 (F): 1.232 ----- ----- ----- ----- 0.774 RESID 31 (N): -4.737 ----- ----- ----- ----- -0.299 RESID 33 (V): 7.145 ----- ----- ----- ----- -1.199 RESID 34 (E): 7.355 ----- ----- ----- ----- 1.395 RESID 36 (A): -6.014 ----- ----- ----- ----- 0.778 RESID 37 (E): -10.185 ----- ----- ----- ----- 0.556 RESID 38 (D): 13.891 ----- ----- ----- ----- -0.757 RESID 39 (G): 16.200 ----- ----- ----- ----- 0.398 RESID 40 (V): 2.614 ----- ----- ----- ----- -0.095 RESID 41 (D): 2.076 ----- ----- ----- ----- 0.233 RESID 42 (A): -5.683 ----- ----- ----- ----- 1.028 RESID 43 (L): -1.764 ----- ----- ----- ----- 0.618 RESID 46 (L): -1.822 ----- ----- ----- ----- 0.703 RESID 47 (Q): -1.798 ----- ----- ----- ----- -0.199 RESID 48 (A): -2.272 ----- ----- ----- ----- -0.651 RESID 49 (G): 17.637 ----- ----- ----- ----- -0.613 RESID 50 (G): 14.857 ----- ----- ----- ----- -0.106 RESID 51 (Y): -2.288 ----- ----- ----- ----- -0.166 RESID 52 (G): 22.969 ----- ----- ----- ----- 1.637 RESID 53 (F): 0.675 ----- ----- ----- ----- -0.475 RESID 54 (V): 5.617 ----- ----- ----- ----- 0.016 RESID 55 (I): 9.301 ----- ----- ----- ----- 0.995 RESID 56 (S): -1.137 ----- ----- ----- ----- 0.796 RESID 57 (D): 9.731 ----- ----- ----- ----- 1.184 RESID 59 (N): -3.285 ----- ----- ----- ----- 0.731 RESID 62 (N): -7.119 ----- ----- ----- ----- 0.744 RESID 63 (M): 3.158 ----- ----- ----- ----- 0.606 RESID 64 (D): 7.136 ----- ----- ----- ----- 0.210 RESID 66 (L): -0.423 ----- ----- ----- ----- -0.764 RESID 67 (E): -4.978 ----- ----- ----- ----- -0.123 RESID 68 (L): 4.957 ----- ----- ----- ----- 0.274 RESID 69 (L): -0.424 ----- ----- ----- ----- 0.572 RESID 70 (K): -4.246 ----- ----- ----- ----- -0.090 RESID 71 (T): 3.566 ----- ----- ----- ----- 0.327 RESID 72 (I): 3.380 ----- ----- ----- ----- 0.938 RESID 73 (R): -5.459 ----- ----- ----- ----- -0.241 RESID 74 (A): -3.604 ----- ----- ----- ----- -0.952 RESID 75 (D): 1.271 ----- ----- ----- ----- -0.411 RESID 76 (G): 5.478 ----- ----- ----- ----- 0.507 RESID 77 (A): 2.468 ----- ----- ----- ----- 0.753 RESID 78 (M): -1.180 ----- ----- ----- ----- 0.402 RESID 79 (S): -1.042 ----- ----- ----- ----- -0.030 RESID 80 (A): 1.307 ----- ----- ----- ----- 0.198 RESID 81 (L): 3.653 ----- ----- ----- ----- 0.430 RESID 83 (V): -5.112 ----- ----- ----- ----- -0.835 RESID 84 (L): 14.981 ----- ----- ----- ----- 1.209 RESID 85 (M): 10.489 ----- ----- ----- ----- -0.689 RESID 86 (V): 2.166 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.032 ----- ----- ----- ----- 0.075 RESID 88 (A): 3.004 ----- ----- ----- ----- 1.085 RESID 90 (A): 6.046 ----- ----- ----- ----- 1.342 RESID 91 (K): 2.059 ----- ----- ----- ----- -0.777 RESID 93 (E): -3.176 ----- ----- ----- ----- 1.262 RESID 94 (N): -3.780 ----- ----- ----- ----- -1.262 RESID 95 (I): -1.278 ----- ----- ----- ----- -0.591 RESID 96 (I): -3.192 ----- ----- ----- ----- 0.056 RESID 97 (A): -2.253 ----- ----- ----- ----- -0.465 RESID 98 (A): -3.814 ----- ----- ----- ----- 0.268 RESID 100 (Q): -1.035 ----- ----- ----- ----- 1.308 RESID 101 (A): -4.158 ----- ----- ----- ----- -0.234 RESID 103 (A): 2.972 ----- ----- ----- ----- 0.567 RESID 104 (S): -0.281 ----- ----- ----- ----- 1.497 RESID 105 (G): 17.823 ----- ----- ----- ----- -0.332 RESID 106 (Y): 0.407 ----- ----- ----- ----- 0.332 RESID 108 (V): 10.324 ----- ----- ----- ----- -0.028 RESID 109 (K): 3.403 ----- ----- ----- ----- 0.599 RESID 112 (T): 16.943 ----- ----- ----- ----- -0.402 RESID 113 (A): -6.861 ----- ----- ----- ----- 0.412 RESID 114 (A): -2.741 ----- ----- ----- ----- -0.023 RESID 116 (L): -2.976 ----- ----- ----- ----- 0.283 RESID 117 (E): 0.277 ----- ----- ----- ----- 0.680 RESID 118 (E): -3.742 ----- ----- ----- ----- -0.737 RESID 120 (L): -2.363 ----- ----- ----- ----- 0.601 RESID 121 (N): -3.466 ----- ----- ----- ----- 0.595 RESID 122 (K): -0.830 ----- ----- ----- ----- -0.332 RESID 123 (I): 3.258 ----- ----- ----- ----- -0.764 RESID 124 (F): 0.616 ----- ----- ----- ----- 0.912 RESID 125 (E): -0.963 ----- ----- ----- ----- 0.474 RESID 126 (K): 0.277 ----- ----- ----- ----- 0.231 RESID 128 (G): 3.902 ----- ----- ----- ----- 0.218 RESID 129 (M): 6.249 ----- ----- ----- ----- 0.241 DATA CS_STAT_INFO N RMS: 6.741 ppm Count: 105 Average Difference: -2.173 +/- 6.411 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 105 Average Difference: -0.204 +/- 0.702 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 123.460 -2.070 RESID 3 (D): H 8.589 8.589 8.494 0.095 RESID 4 (K): N 122.470 122.470 127.328 -4.858 RESID 4 (K): H 8.529 8.529 9.069 -0.540 RESID 5 (E): N 119.020 119.020 114.993 4.027 RESID 5 (E): H 8.702 8.702 7.641 1.061 RESID 6 (L): N 124.230 124.230 123.887 0.343 RESID 6 (L): H 7.530 7.530 7.502 0.028 RESID 7 (K): N 126.090 126.090 120.831 5.259 RESID 7 (K): H 8.486 8.486 8.283 0.203 RESID 8 (F): N 128.540 128.540 116.103 12.437 RESID 8 (F): H 9.206 9.206 6.438 2.768 RESID 9 (L): N 121.920 121.920 122.526 -0.606 RESID 9 (L): H 8.827 8.827 8.127 0.700 RESID 10 (V): N 127.280 127.280 119.383 7.897 RESID 10 (V): H 8.983 8.983 8.481 0.502 RESID 11 (V): N 127.250 127.250 120.244 7.006 RESID 11 (V): H 9.251 9.251 8.412 0.839 RESID 12 (D): N 123.770 123.770 123.941 -0.171 RESID 12 (D): H 8.144 8.144 7.558 0.586 RESID 13 (D): N 124.940 124.940 118.744 6.196 RESID 13 (D): H 9.709 9.709 8.863 0.846 RESID 15 (S): N 126.800 126.800 115.809 10.991 RESID 15 (S): H 9.493 9.493 8.114 1.379 RESID 16 (T): N 116.700 116.700 113.901 2.799 RESID 16 (T): H 7.372 7.372 8.491 -1.119 RESID 17 (M): N 119.000 119.000 118.104 0.896 RESID 17 (M): H 6.326 6.326 7.863 -1.537 RESID 18 (R): N 116.670 116.670 119.939 -3.269 RESID 18 (R): H 7.515 7.515 7.758 -0.243 RESID 19 (R): N 116.980 116.980 119.430 -2.450 RESID 19 (R): H 7.638 7.638 8.583 -0.945 RESID 20 (I): N 120.790 120.790 118.762 2.028 RESID 20 (I): H 7.789 7.789 8.282 -0.493 RESID 21 (V): N 119.340 119.340 120.124 -0.784 RESID 21 (V): H 8.389 8.389 8.084 0.305 RESID 22 (R): N 119.430 119.430 119.318 0.112 RESID 22 (R): H 8.622 8.622 8.084 0.538 RESID 24 (L): N 123.390 123.390 120.563 2.827 RESID 24 (L): H 8.490 8.490 7.992 0.498 RESID 26 (K): N 120.620 120.620 120.099 0.521 RESID 26 (K): H 7.932 7.932 7.957 -0.025 RESID 27 (E): N 122.290 122.290 118.895 3.395 RESID 27 (E): H 7.985 7.985 8.464 -0.479 RESID 28 (L): N 117.210 117.210 117.151 0.059 RESID 28 (L): H 7.431 7.431 8.159 -0.728 RESID 29 (G): N 128.170 128.170 104.346 23.824 RESID 29 (G): H 7.735 7.735 7.645 0.090 RESID 30 (F): N 121.140 121.140 120.005 1.135 RESID 30 (F): H 8.188 8.188 7.423 0.765 RESID 31 (N): N 118.220 118.220 122.945 -4.725 RESID 31 (N): H 8.305 8.305 8.607 -0.302 RESID 33 (V): N 122.030 122.030 114.902 7.128 RESID 33 (V): H 7.522 7.522 8.722 -1.200 RESID 34 (E): N 126.880 126.880 119.513 7.367 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 126.401 -5.901 RESID 36 (A): H 8.878 8.878 8.137 0.741 RESID 37 (E): N 117.420 117.420 127.603 -10.183 RESID 37 (E): H 9.476 9.476 8.919 0.557 RESID 38 (D): N 131.500 131.500 117.548 13.952 RESID 38 (D): H 7.450 7.450 8.223 -0.773 RESID 39 (G): N 124.390 124.390 108.561 15.829 RESID 39 (G): H 8.148 8.148 7.728 0.420 RESID 40 (V): N 122.620 122.620 119.760 2.860 RESID 40 (V): H 7.962 7.962 8.009 -0.047 RESID 41 (D): N 121.110 121.110 118.718 2.392 RESID 41 (D): H 8.518 8.518 8.321 0.197 RESID 42 (A): N 116.970 116.970 122.581 -5.611 RESID 42 (A): H 8.337 8.337 7.329 1.008 RESID 43 (L): N 118.280 118.280 120.052 -1.772 RESID 43 (L): H 8.121 8.121 7.502 0.619 RESID 46 (L): N 118.530 118.530 120.577 -2.047 RESID 46 (L): H 8.748 8.748 8.059 0.689 RESID 47 (Q): N 116.820 116.820 118.647 -1.827 RESID 47 (Q): H 7.865 7.865 8.071 -0.206 RESID 48 (A): N 120.460 120.460 122.726 -2.266 RESID 48 (A): H 7.611 7.611 8.265 -0.654 RESID 49 (G): N 126.280 126.280 108.653 17.627 RESID 49 (G): H 7.574 7.574 8.192 -0.618 RESID 50 (G): N 125.810 125.810 111.128 14.682 RESID 50 (G): H 8.367 8.367 8.513 -0.146 RESID 51 (Y): N 118.740 118.740 121.027 -2.287 RESID 51 (Y): H 8.126 8.126 8.300 -0.174 RESID 52 (G): N 128.900 128.900 105.921 22.979 RESID 52 (G): H 9.556 9.556 7.881 1.675 RESID 53 (F): N 121.380 121.380 120.722 0.658 RESID 53 (F): H 7.527 7.527 7.910 -0.383 RESID 54 (V): N 127.150 127.150 121.161 5.989 RESID 54 (V): H 8.246 8.246 8.032 0.214 RESID 55 (I): N 128.130 128.130 118.325 9.805 RESID 55 (I): H 9.235 9.235 8.207 1.028 RESID 56 (S): N 118.200 118.200 119.024 -0.824 RESID 56 (S): H 8.678 8.678 7.886 0.792 RESID 57 (D): N 127.290 127.290 118.400 8.890 RESID 57 (D): H 8.412 8.412 6.941 1.471 RESID 59 (N): N 116.980 116.980 120.382 -3.402 RESID 59 (N): H 8.716 8.716 8.497 0.219 RESID 62 (N): N 112.140 112.140 118.781 -6.641 RESID 62 (N): H 8.598 8.598 7.828 0.770 RESID 63 (M): N 122.950 122.950 119.873 3.077 RESID 63 (M): H 9.192 9.192 8.585 0.607 RESID 64 (D): N 126.540 126.540 119.534 7.006 RESID 64 (D): H 8.518 8.518 8.310 0.208 RESID 66 (L): N 121.870 121.870 122.129 -0.259 RESID 66 (L): H 7.733 7.733 8.524 -0.791 RESID 67 (E): N 119.470 119.470 124.462 -4.992 RESID 67 (E): H 8.085 8.085 8.210 -0.125 RESID 68 (L): N 123.910 123.910 118.954 4.956 RESID 68 (L): H 8.299 8.299 8.031 0.268 RESID 69 (L): N 120.640 120.640 121.059 -0.419 RESID 69 (L): H 8.249 8.249 7.680 0.569 RESID 70 (K): N 116.080 116.080 120.323 -4.243 RESID 70 (K): H 8.400 8.400 8.483 -0.083 RESID 71 (T): N 117.490 117.490 113.917 3.573 RESID 71 (T): H 8.028 8.028 7.701 0.327 RESID 72 (I): N 123.640 123.640 120.118 3.522 RESID 72 (I): H 8.459 8.459 7.506 0.953 RESID 73 (R): N 113.350 113.350 118.792 -5.442 RESID 73 (R): H 8.112 8.112 8.361 -0.249 RESID 74 (A): N 118.900 118.900 122.679 -3.779 RESID 74 (A): H 7.286 7.286 8.296 -1.010 RESID 75 (D): N 121.870 121.870 120.587 1.283 RESID 75 (D): H 7.399 7.399 7.808 -0.409 RESID 76 (G): N 112.230 112.230 106.760 5.470 RESID 76 (G): H 8.728 8.728 8.218 0.510 RESID 77 (A): N 121.970 121.970 119.500 2.470 RESID 77 (A): H 8.558 8.558 7.808 0.750 RESID 78 (M): N 116.180 116.180 117.350 -1.170 RESID 78 (M): H 8.477 8.477 8.075 0.402 RESID 79 (S): N 112.910 112.910 113.956 -1.046 RESID 79 (S): H 7.436 7.436 7.466 -0.030 RESID 80 (A): N 123.080 123.080 121.776 1.304 RESID 80 (A): H 8.246 8.246 8.048 0.198 RESID 81 (L): N 124.130 124.130 120.472 3.658 RESID 81 (L): H 7.816 7.816 7.386 0.430 RESID 83 (V): N 118.860 118.860 123.984 -5.124 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.508 14.942 RESID 84 (L): H 9.135 9.135 7.928 1.207 RESID 85 (M): N 124.080 124.080 113.610 10.470 RESID 85 (M): H 7.855 7.855 8.546 -0.691 RESID 86 (V): N 124.810 124.810 122.643 2.167 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.522 2.038 RESID 87 (T): H 8.715 8.715 8.633 0.082 RESID 88 (A): N 125.460 125.460 122.453 3.007 RESID 88 (A): H 8.807 8.807 7.724 1.083 RESID 90 (A): N 129.990 129.990 123.954 6.036 RESID 90 (A): H 9.090 9.090 7.753 1.337 RESID 91 (K): N 121.030 121.030 118.963 2.067 RESID 91 (K): H 7.197 7.197 7.977 -0.780 RESID 93 (E): N 116.280 116.280 119.460 -3.180 RESID 93 (E): H 9.648 9.648 8.394 1.254 RESID 94 (N): N 117.030 117.030 120.741 -3.711 RESID 94 (N): H 7.116 7.116 8.346 -1.230 RESID 95 (I): N 121.110 121.110 122.392 -1.282 RESID 95 (I): H 7.546 7.546 8.142 -0.596 RESID 96 (I): N 117.160 117.160 120.362 -3.202 RESID 96 (I): H 8.172 8.172 8.120 0.052 RESID 97 (A): N 120.060 120.060 122.326 -2.266 RESID 97 (A): H 7.541 7.541 8.015 -0.474 RESID 98 (A): N 119.150 119.150 122.961 -3.811 RESID 98 (A): H 8.524 8.524 8.264 0.260 RESID 100 (Q): N 118.210 118.210 119.267 -1.057 RESID 100 (Q): H 8.974 8.974 7.678 1.296 RESID 101 (A): N 117.990 117.990 122.175 -4.185 RESID 101 (A): H 7.624 7.624 7.873 -0.249 RESID 103 (A): N 123.640 123.640 120.650 2.990 RESID 103 (A): H 8.726 8.726 8.166 0.560 RESID 104 (S): N 115.000 115.000 115.262 -0.262 RESID 104 (S): H 9.114 9.114 7.602 1.512 RESID 105 (G): N 125.250 125.250 107.346 17.904 RESID 105 (G): H 7.442 7.442 7.735 -0.293 RESID 106 (Y): N 118.860 118.860 118.364 0.496 RESID 106 (Y): H 8.524 8.524 8.072 0.452 RESID 108 (V): N 127.360 127.360 116.971 10.389 RESID 108 (V): H 8.089 8.089 8.031 0.058 RESID 109 (K): N 123.480 123.480 119.986 3.494 RESID 109 (K): H 8.376 8.376 7.678 0.698 RESID 112 (T): N 130.470 130.470 113.490 16.980 RESID 112 (T): H 7.916 7.916 8.302 -0.386 RESID 113 (A): N 122.650 122.650 129.500 -6.850 RESID 113 (A): H 9.188 9.188 8.761 0.427 RESID 114 (A): N 118.690 118.690 121.422 -2.732 RESID 114 (A): H 8.212 8.212 8.226 -0.014 RESID 116 (L): N 121.770 121.770 125.210 -3.440 RESID 116 (L): H 8.235 8.235 7.976 0.259 RESID 117 (E): N 119.060 119.060 118.972 0.088 RESID 117 (E): H 8.857 8.857 8.227 0.630 RESID 118 (E): N 117.750 117.750 121.488 -3.738 RESID 118 (E): H 7.670 7.670 8.404 -0.734 RESID 120 (L): N 118.400 118.400 120.763 -2.363 RESID 120 (L): H 8.543 8.543 7.942 0.601 RESID 121 (N): N 115.130 115.130 118.596 -3.466 RESID 121 (N): H 8.605 8.605 8.010 0.595 RESID 122 (K): N 119.730 119.730 120.553 -0.823 RESID 122 (K): H 7.585 7.585 7.920 -0.335 RESID 123 (I): N 120.980 120.980 117.709 3.271 RESID 123 (I): H 7.385 7.385 8.158 -0.773 RESID 124 (F): N 117.660 117.660 116.966 0.694 RESID 124 (F): H 9.111 9.111 8.233 0.878 RESID 125 (E): N 119.190 119.190 120.161 -0.971 RESID 125 (E): H 8.330 8.330 7.853 0.477 RESID 126 (K): N 121.310 121.310 121.034 0.276 RESID 126 (K): H 8.317 8.317 8.088 0.229 RESID 128 (G): N 110.530 110.530 106.632 3.898 RESID 128 (G): H 7.966 7.966 7.748 0.218 RESID 129 (M): N 124.430 124.430 118.170 6.260 RESID 129 (M): H 8.432 8.432 8.198 0.234 N HA C CA CB H RESID 4 (K): -4.858 ----- ----- ----- ----- -0.540 RESID 5 (E): 4.027 ----- ----- ----- ----- 1.061 RESID 6 (L): 0.343 ----- ----- ----- ----- 0.028 RESID 7 (K): 5.259 ----- ----- ----- ----- 0.203 RESID 8 (F): 12.437 ----- ----- ----- ----- 2.768 RESID 9 (L): -0.606 ----- ----- ----- ----- 0.700 RESID 10 (V): 7.897 ----- ----- ----- ----- 0.502 RESID 11 (V): 7.006 ----- ----- ----- ----- 0.839 RESID 12 (D): -0.171 ----- ----- ----- ----- 0.586 RESID 13 (D): 6.196 ----- ----- ----- ----- 0.846 RESID 15 (S): 10.991 ----- ----- ----- ----- 1.379 RESID 16 (T): 2.799 ----- ----- ----- ----- -1.119 RESID 17 (M): 0.896 ----- ----- ----- ----- -1.537 RESID 18 (R): -3.269 ----- ----- ----- ----- -0.243 RESID 19 (R): -2.450 ----- ----- ----- ----- -0.945 RESID 20 (I): 2.028 ----- ----- ----- ----- -0.493 RESID 21 (V): -0.784 ----- ----- ----- ----- 0.305 RESID 22 (R): 0.112 ----- ----- ----- ----- 0.538 RESID 24 (L): 2.827 ----- ----- ----- ----- 0.498 RESID 26 (K): 0.521 ----- ----- ----- ----- -0.025 RESID 27 (E): 3.395 ----- ----- ----- ----- -0.479 RESID 28 (L): 0.059 ----- ----- ----- ----- -0.728 RESID 29 (G): 23.824 ----- ----- ----- ----- 0.090 RESID 30 (F): 1.135 ----- ----- ----- ----- 0.765 RESID 31 (N): -4.725 ----- ----- ----- ----- -0.302 RESID 33 (V): 7.128 ----- ----- ----- ----- -1.200 RESID 34 (E): 7.367 ----- ----- ----- ----- 1.395 RESID 36 (A): -5.901 ----- ----- ----- ----- 0.741 RESID 37 (E): -10.183 ----- ----- ----- ----- 0.557 RESID 38 (D): 13.952 ----- ----- ----- ----- -0.773 RESID 39 (G): 15.829 ----- ----- ----- ----- 0.420 RESID 40 (V): 2.860 ----- ----- ----- ----- -0.047 RESID 41 (D): 2.392 ----- ----- ----- ----- 0.197 RESID 42 (A): -5.611 ----- ----- ----- ----- 1.008 RESID 43 (L): -1.772 ----- ----- ----- ----- 0.619 RESID 46 (L): -2.047 ----- ----- ----- ----- 0.689 RESID 47 (Q): -1.827 ----- ----- ----- ----- -0.206 RESID 48 (A): -2.266 ----- ----- ----- ----- -0.654 RESID 49 (G): 17.627 ----- ----- ----- ----- -0.618 RESID 50 (G): 14.682 ----- ----- ----- ----- -0.146 RESID 51 (Y): -2.287 ----- ----- ----- ----- -0.174 RESID 52 (G): 22.979 ----- ----- ----- ----- 1.675 RESID 53 (F): 0.658 ----- ----- ----- ----- -0.383 RESID 54 (V): 5.989 ----- ----- ----- ----- 0.214 RESID 55 (I): 9.805 ----- ----- ----- ----- 1.028 RESID 56 (S): -0.824 ----- ----- ----- ----- 0.792 RESID 57 (D): 8.890 ----- ----- ----- ----- 1.471 RESID 59 (N): -3.402 ----- ----- ----- ----- 0.219 RESID 62 (N): -6.641 ----- ----- ----- ----- 0.770 RESID 63 (M): 3.077 ----- ----- ----- ----- 0.607 RESID 64 (D): 7.006 ----- ----- ----- ----- 0.208 RESID 66 (L): -0.259 ----- ----- ----- ----- -0.791 RESID 67 (E): -4.992 ----- ----- ----- ----- -0.125 RESID 68 (L): 4.956 ----- ----- ----- ----- 0.268 RESID 69 (L): -0.419 ----- ----- ----- ----- 0.569 RESID 70 (K): -4.243 ----- ----- ----- ----- -0.083 RESID 71 (T): 3.573 ----- ----- ----- ----- 0.327 RESID 72 (I): 3.522 ----- ----- ----- ----- 0.953 RESID 73 (R): -5.442 ----- ----- ----- ----- -0.249 RESID 74 (A): -3.779 ----- ----- ----- ----- -1.010 RESID 75 (D): 1.283 ----- ----- ----- ----- -0.409 RESID 76 (G): 5.470 ----- ----- ----- ----- 0.510 RESID 77 (A): 2.470 ----- ----- ----- ----- 0.750 RESID 78 (M): -1.170 ----- ----- ----- ----- 0.402 RESID 79 (S): -1.046 ----- ----- ----- ----- -0.030 RESID 80 (A): 1.304 ----- ----- ----- ----- 0.198 RESID 81 (L): 3.658 ----- ----- ----- ----- 0.430 RESID 83 (V): -5.124 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.942 ----- ----- ----- ----- 1.207 RESID 85 (M): 10.470 ----- ----- ----- ----- -0.691 RESID 86 (V): 2.167 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.038 ----- ----- ----- ----- 0.082 RESID 88 (A): 3.007 ----- ----- ----- ----- 1.083 RESID 90 (A): 6.036 ----- ----- ----- ----- 1.337 RESID 91 (K): 2.067 ----- ----- ----- ----- -0.780 RESID 93 (E): -3.180 ----- ----- ----- ----- 1.254 RESID 94 (N): -3.711 ----- ----- ----- ----- -1.230 RESID 95 (I): -1.282 ----- ----- ----- ----- -0.596 RESID 96 (I): -3.202 ----- ----- ----- ----- 0.052 RESID 97 (A): -2.266 ----- ----- ----- ----- -0.474 RESID 98 (A): -3.811 ----- ----- ----- ----- 0.260 RESID 100 (Q): -1.057 ----- ----- ----- ----- 1.296 RESID 101 (A): -4.185 ----- ----- ----- ----- -0.249 RESID 103 (A): 2.990 ----- ----- ----- ----- 0.560 RESID 104 (S): -0.262 ----- ----- ----- ----- 1.512 RESID 105 (G): 17.904 ----- ----- ----- ----- -0.293 RESID 106 (Y): 0.496 ----- ----- ----- ----- 0.452 RESID 108 (V): 10.389 ----- ----- ----- ----- 0.058 RESID 109 (K): 3.494 ----- ----- ----- ----- 0.698 RESID 112 (T): 16.980 ----- ----- ----- ----- -0.386 RESID 113 (A): -6.850 ----- ----- ----- ----- 0.427 RESID 114 (A): -2.732 ----- ----- ----- ----- -0.014 RESID 116 (L): -3.440 ----- ----- ----- ----- 0.259 RESID 117 (E): 0.088 ----- ----- ----- ----- 0.630 RESID 118 (E): -3.738 ----- ----- ----- ----- -0.734 RESID 120 (L): -2.363 ----- ----- ----- ----- 0.601 RESID 121 (N): -3.466 ----- ----- ----- ----- 0.595 RESID 122 (K): -0.823 ----- ----- ----- ----- -0.335 RESID 123 (I): 3.271 ----- ----- ----- ----- -0.773 RESID 124 (F): 0.694 ----- ----- ----- ----- 0.878 RESID 125 (E): -0.971 ----- ----- ----- ----- 0.477 RESID 126 (K): 0.276 ----- ----- ----- ----- 0.229 RESID 128 (G): 3.898 ----- ----- ----- ----- 0.218 RESID 129 (M): 6.260 ----- ----- ----- ----- 0.234 DATA CS_STAT_INFO N RMS: 6.805 ppm Count: 105 Average Difference: -2.192 +/- 6.473 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 105 Average Difference: -0.224 +/- 0.739 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 124.426 -3.036 RESID 3 (D): H 8.589 8.589 8.574 0.015 RESID 4 (K): N 122.470 122.470 123.970 -1.500 RESID 4 (K): H 8.529 8.529 8.465 0.064 RESID 5 (E): N 119.020 119.020 125.907 -6.887 RESID 5 (E): H 8.702 8.702 9.027 -0.325 RESID 6 (L): N 124.230 124.230 120.501 3.729 RESID 6 (L): H 7.530 7.530 8.389 -0.859 RESID 7 (K): N 126.090 126.090 120.988 5.102 RESID 7 (K): H 8.486 8.486 8.047 0.439 RESID 8 (F): N 128.540 128.540 118.511 10.029 RESID 8 (F): H 9.206 9.206 6.758 2.448 RESID 9 (L): N 121.920 121.920 122.172 -0.252 RESID 9 (L): H 8.827 8.827 7.026 1.801 RESID 10 (V): N 127.280 127.280 118.910 8.370 RESID 10 (V): H 8.983 8.983 7.764 1.219 RESID 11 (V): N 127.250 127.250 120.033 7.217 RESID 11 (V): H 9.251 9.251 8.338 0.913 RESID 12 (D): N 123.770 123.770 125.064 -1.294 RESID 12 (D): H 8.144 8.144 7.576 0.568 RESID 13 (D): N 124.940 124.940 118.397 6.543 RESID 13 (D): H 9.709 9.709 8.420 1.289 RESID 15 (S): N 126.800 126.800 115.697 11.103 RESID 15 (S): H 9.493 9.493 8.106 1.387 RESID 16 (T): N 116.700 116.700 114.550 2.150 RESID 16 (T): H 7.372 7.372 8.823 -1.451 RESID 17 (M): N 119.000 119.000 118.116 0.884 RESID 17 (M): H 6.326 6.326 7.861 -1.535 RESID 18 (R): N 116.670 116.670 119.952 -3.282 RESID 18 (R): H 7.515 7.515 7.776 -0.261 RESID 19 (R): N 116.980 116.980 119.477 -2.497 RESID 19 (R): H 7.638 7.638 8.632 -0.994 RESID 20 (I): N 120.790 120.790 118.756 2.034 RESID 20 (I): H 7.789 7.789 8.308 -0.519 RESID 21 (V): N 119.340 119.340 120.133 -0.793 RESID 21 (V): H 8.389 8.389 8.085 0.304 RESID 22 (R): N 119.430 119.430 119.326 0.104 RESID 22 (R): H 8.622 8.622 8.089 0.533 RESID 24 (L): N 123.390 123.390 120.552 2.838 RESID 24 (L): H 8.490 8.490 7.991 0.499 RESID 26 (K): N 120.620 120.620 120.202 0.418 RESID 26 (K): H 7.932 7.932 7.967 -0.035 RESID 27 (E): N 122.290 122.290 118.897 3.393 RESID 27 (E): H 7.985 7.985 8.465 -0.480 RESID 28 (L): N 117.210 117.210 117.149 0.061 RESID 28 (L): H 7.431 7.431 8.157 -0.726 RESID 29 (G): N 128.170 128.170 104.356 23.814 RESID 29 (G): H 7.735 7.735 7.647 0.088 RESID 30 (F): N 121.140 121.140 120.119 1.021 RESID 30 (F): H 8.188 8.188 7.416 0.772 RESID 31 (N): N 118.220 118.220 122.977 -4.757 RESID 31 (N): H 8.305 8.305 8.607 -0.302 RESID 33 (V): N 122.030 122.030 114.892 7.138 RESID 33 (V): H 7.522 7.522 8.723 -1.201 RESID 34 (E): N 126.880 126.880 119.522 7.358 RESID 34 (E): H 9.124 9.124 7.730 1.394 RESID 36 (A): N 120.500 120.500 126.148 -5.648 RESID 36 (A): H 8.878 8.878 8.079 0.799 RESID 37 (E): N 117.420 117.420 127.603 -10.183 RESID 37 (E): H 9.476 9.476 8.923 0.553 RESID 38 (D): N 131.500 131.500 117.577 13.923 RESID 38 (D): H 7.450 7.450 8.174 -0.724 RESID 39 (G): N 124.390 124.390 107.695 16.695 RESID 39 (G): H 8.148 8.148 7.783 0.365 RESID 40 (V): N 122.620 122.620 119.930 2.690 RESID 40 (V): H 7.962 7.962 8.093 -0.131 RESID 41 (D): N 121.110 121.110 119.013 2.097 RESID 41 (D): H 8.518 8.518 8.333 0.185 RESID 42 (A): N 116.970 116.970 122.769 -5.799 RESID 42 (A): H 8.337 8.337 7.349 0.988 RESID 43 (L): N 118.280 118.280 120.048 -1.768 RESID 43 (L): H 8.121 8.121 7.511 0.610 RESID 46 (L): N 118.530 118.530 120.742 -2.212 RESID 46 (L): H 8.748 8.748 8.114 0.634 RESID 47 (Q): N 116.820 116.820 118.656 -1.836 RESID 47 (Q): H 7.865 7.865 8.079 -0.214 RESID 48 (A): N 120.460 120.460 122.742 -2.282 RESID 48 (A): H 7.611 7.611 8.277 -0.666 RESID 49 (G): N 126.280 126.280 108.650 17.630 RESID 49 (G): H 7.574 7.574 8.201 -0.627 RESID 50 (G): N 125.810 125.810 111.337 14.473 RESID 50 (G): H 8.367 8.367 8.516 -0.149 RESID 51 (Y): N 118.740 118.740 121.022 -2.282 RESID 51 (Y): H 8.126 8.126 8.299 -0.173 RESID 52 (G): N 128.900 128.900 105.905 22.995 RESID 52 (G): H 9.556 9.556 7.905 1.651 RESID 53 (F): N 121.380 121.380 120.617 0.763 RESID 53 (F): H 7.527 7.527 7.925 -0.398 RESID 54 (V): N 127.150 127.150 121.411 5.739 RESID 54 (V): H 8.246 8.246 8.103 0.143 RESID 55 (I): N 128.130 128.130 118.645 9.485 RESID 55 (I): H 9.235 9.235 8.214 1.021 RESID 56 (S): N 118.200 118.200 119.804 -1.604 RESID 56 (S): H 8.678 8.678 7.936 0.742 RESID 57 (D): N 127.290 127.290 117.223 10.067 RESID 57 (D): H 8.412 8.412 7.322 1.090 RESID 59 (N): N 116.980 116.980 119.764 -2.784 RESID 59 (N): H 8.716 8.716 8.049 0.667 RESID 62 (N): N 112.140 112.140 118.909 -6.769 RESID 62 (N): H 8.598 8.598 7.767 0.831 RESID 63 (M): N 122.950 122.950 120.116 2.834 RESID 63 (M): H 9.192 9.192 8.526 0.666 RESID 64 (D): N 126.540 126.540 119.445 7.095 RESID 64 (D): H 8.518 8.518 8.302 0.216 RESID 66 (L): N 121.870 121.870 122.334 -0.464 RESID 66 (L): H 7.733 7.733 8.498 -0.765 RESID 67 (E): N 119.470 119.470 124.461 -4.991 RESID 67 (E): H 8.085 8.085 8.211 -0.126 RESID 68 (L): N 123.910 123.910 118.951 4.959 RESID 68 (L): H 8.299 8.299 8.034 0.265 RESID 69 (L): N 120.640 120.640 121.058 -0.418 RESID 69 (L): H 8.249 8.249 7.677 0.572 RESID 70 (K): N 116.080 116.080 120.187 -4.107 RESID 70 (K): H 8.400 8.400 8.504 -0.104 RESID 71 (T): N 117.490 117.490 114.113 3.377 RESID 71 (T): H 8.028 8.028 7.728 0.300 RESID 72 (I): N 123.640 123.640 120.376 3.264 RESID 72 (I): H 8.459 8.459 7.505 0.954 RESID 73 (R): N 113.350 113.350 118.809 -5.459 RESID 73 (R): H 8.112 8.112 8.352 -0.240 RESID 74 (A): N 118.900 118.900 122.498 -3.598 RESID 74 (A): H 7.286 7.286 8.240 -0.954 RESID 75 (D): N 121.870 121.870 120.592 1.278 RESID 75 (D): H 7.399 7.399 7.811 -0.412 RESID 76 (G): N 112.230 112.230 106.760 5.470 RESID 76 (G): H 8.728 8.728 8.221 0.507 RESID 77 (A): N 121.970 121.970 119.494 2.476 RESID 77 (A): H 8.558 8.558 7.807 0.751 RESID 78 (M): N 116.180 116.180 117.345 -1.165 RESID 78 (M): H 8.477 8.477 8.080 0.397 RESID 79 (S): N 112.910 112.910 113.963 -1.053 RESID 79 (S): H 7.436 7.436 7.468 -0.032 RESID 80 (A): N 123.080 123.080 121.776 1.304 RESID 80 (A): H 8.246 8.246 8.046 0.200 RESID 81 (L): N 124.130 124.130 120.472 3.658 RESID 81 (L): H 7.816 7.816 7.388 0.428 RESID 83 (V): N 118.860 118.860 123.995 -5.135 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.495 14.955 RESID 84 (L): H 9.135 9.135 7.927 1.208 RESID 85 (M): N 124.080 124.080 113.604 10.476 RESID 85 (M): H 7.855 7.855 8.545 -0.690 RESID 86 (V): N 124.810 124.810 122.641 2.169 RESID 86 (V): H 9.198 9.198 7.636 1.562 RESID 87 (T): N 116.560 116.560 114.526 2.034 RESID 87 (T): H 8.715 8.715 8.635 0.080 RESID 88 (A): N 125.460 125.460 122.456 3.004 RESID 88 (A): H 8.807 8.807 7.723 1.084 RESID 90 (A): N 129.990 129.990 123.943 6.047 RESID 90 (A): H 9.090 9.090 7.750 1.340 RESID 91 (K): N 121.030 121.030 118.963 2.067 RESID 91 (K): H 7.197 7.197 7.975 -0.778 RESID 93 (E): N 116.280 116.280 119.450 -3.170 RESID 93 (E): H 9.648 9.648 8.386 1.262 RESID 94 (N): N 117.030 117.030 120.806 -3.776 RESID 94 (N): H 7.116 7.116 8.374 -1.258 RESID 95 (I): N 121.110 121.110 122.380 -1.270 RESID 95 (I): H 7.546 7.546 8.132 -0.586 RESID 96 (I): N 117.160 117.160 120.363 -3.203 RESID 96 (I): H 8.172 8.172 8.110 0.062 RESID 97 (A): N 120.060 120.060 122.294 -2.234 RESID 97 (A): H 7.541 7.541 8.001 -0.460 RESID 98 (A): N 119.150 119.150 122.943 -3.793 RESID 98 (A): H 8.524 8.524 8.238 0.286 RESID 100 (Q): N 118.210 118.210 119.198 -0.988 RESID 100 (Q): H 8.974 8.974 7.633 1.341 RESID 101 (A): N 117.990 117.990 122.094 -4.104 RESID 101 (A): H 7.624 7.624 7.804 -0.180 RESID 103 (A): N 123.640 123.640 120.491 3.149 RESID 103 (A): H 8.726 8.726 8.018 0.708 RESID 104 (S): N 115.000 115.000 115.154 -0.154 RESID 104 (S): H 9.114 9.114 7.481 1.633 RESID 105 (G): N 125.250 125.250 107.164 18.086 RESID 105 (G): H 7.442 7.442 7.506 -0.064 RESID 106 (Y): N 118.860 118.860 118.171 0.689 RESID 106 (Y): H 8.524 8.524 7.837 0.687 RESID 108 (V): N 127.360 127.360 117.004 10.356 RESID 108 (V): H 8.089 8.089 8.028 0.061 RESID 109 (K): N 123.480 123.480 120.013 3.467 RESID 109 (K): H 8.376 8.376 7.689 0.687 RESID 112 (T): N 130.470 130.470 113.512 16.958 RESID 112 (T): H 7.916 7.916 8.288 -0.372 RESID 113 (A): N 122.650 122.650 129.503 -6.853 RESID 113 (A): H 9.188 9.188 8.761 0.427 RESID 114 (A): N 118.690 118.690 121.422 -2.732 RESID 114 (A): H 8.212 8.212 8.224 -0.012 RESID 116 (L): N 121.770 121.770 124.720 -2.950 RESID 116 (L): H 8.235 8.235 7.941 0.294 RESID 117 (E): N 119.060 119.060 118.909 0.151 RESID 117 (E): H 8.857 8.857 8.220 0.637 RESID 118 (E): N 117.750 117.750 121.484 -3.734 RESID 118 (E): H 7.670 7.670 8.402 -0.732 RESID 120 (L): N 118.400 118.400 120.751 -2.351 RESID 120 (L): H 8.543 8.543 7.937 0.606 RESID 121 (N): N 115.130 115.130 118.595 -3.465 RESID 121 (N): H 8.605 8.605 8.006 0.599 RESID 122 (K): N 119.730 119.730 120.556 -0.826 RESID 122 (K): H 7.585 7.585 7.917 -0.332 RESID 123 (I): N 120.980 120.980 117.718 3.262 RESID 123 (I): H 7.385 7.385 8.151 -0.766 RESID 124 (F): N 117.660 117.660 117.041 0.619 RESID 124 (F): H 9.111 9.111 8.187 0.924 RESID 125 (E): N 119.190 119.190 120.154 -0.964 RESID 125 (E): H 8.330 8.330 7.853 0.477 RESID 126 (K): N 121.310 121.310 121.039 0.271 RESID 126 (K): H 8.317 8.317 8.089 0.228 RESID 128 (G): N 110.530 110.530 106.632 3.898 RESID 128 (G): H 7.966 7.966 7.746 0.220 RESID 129 (M): N 124.430 124.430 118.096 6.334 RESID 129 (M): H 8.432 8.432 8.167 0.265 N HA C CA CB H RESID 4 (K): -1.500 ----- ----- ----- ----- 0.064 RESID 5 (E): -6.887 ----- ----- ----- ----- -0.325 RESID 6 (L): 3.729 ----- ----- ----- ----- -0.859 RESID 7 (K): 5.102 ----- ----- ----- ----- 0.439 RESID 8 (F): 10.029 ----- ----- ----- ----- 2.448 RESID 9 (L): -0.252 ----- ----- ----- ----- 1.801 RESID 10 (V): 8.370 ----- ----- ----- ----- 1.219 RESID 11 (V): 7.217 ----- ----- ----- ----- 0.913 RESID 12 (D): -1.294 ----- ----- ----- ----- 0.568 RESID 13 (D): 6.543 ----- ----- ----- ----- 1.289 RESID 15 (S): 11.103 ----- ----- ----- ----- 1.387 RESID 16 (T): 2.150 ----- ----- ----- ----- -1.451 RESID 17 (M): 0.884 ----- ----- ----- ----- -1.535 RESID 18 (R): -3.282 ----- ----- ----- ----- -0.261 RESID 19 (R): -2.497 ----- ----- ----- ----- -0.994 RESID 20 (I): 2.034 ----- ----- ----- ----- -0.519 RESID 21 (V): -0.793 ----- ----- ----- ----- 0.304 RESID 22 (R): 0.104 ----- ----- ----- ----- 0.533 RESID 24 (L): 2.838 ----- ----- ----- ----- 0.499 RESID 26 (K): 0.418 ----- ----- ----- ----- -0.035 RESID 27 (E): 3.393 ----- ----- ----- ----- -0.480 RESID 28 (L): 0.061 ----- ----- ----- ----- -0.726 RESID 29 (G): 23.814 ----- ----- ----- ----- 0.088 RESID 30 (F): 1.021 ----- ----- ----- ----- 0.772 RESID 31 (N): -4.757 ----- ----- ----- ----- -0.302 RESID 33 (V): 7.138 ----- ----- ----- ----- -1.201 RESID 34 (E): 7.358 ----- ----- ----- ----- 1.394 RESID 36 (A): -5.648 ----- ----- ----- ----- 0.799 RESID 37 (E): -10.183 ----- ----- ----- ----- 0.553 RESID 38 (D): 13.923 ----- ----- ----- ----- -0.724 RESID 39 (G): 16.695 ----- ----- ----- ----- 0.365 RESID 40 (V): 2.690 ----- ----- ----- ----- -0.131 RESID 41 (D): 2.097 ----- ----- ----- ----- 0.185 RESID 42 (A): -5.799 ----- ----- ----- ----- 0.988 RESID 43 (L): -1.768 ----- ----- ----- ----- 0.610 RESID 46 (L): -2.212 ----- ----- ----- ----- 0.634 RESID 47 (Q): -1.836 ----- ----- ----- ----- -0.214 RESID 48 (A): -2.282 ----- ----- ----- ----- -0.666 RESID 49 (G): 17.630 ----- ----- ----- ----- -0.627 RESID 50 (G): 14.473 ----- ----- ----- ----- -0.149 RESID 51 (Y): -2.282 ----- ----- ----- ----- -0.173 RESID 52 (G): 22.995 ----- ----- ----- ----- 1.651 RESID 53 (F): 0.763 ----- ----- ----- ----- -0.398 RESID 54 (V): 5.739 ----- ----- ----- ----- 0.143 RESID 55 (I): 9.485 ----- ----- ----- ----- 1.021 RESID 56 (S): -1.604 ----- ----- ----- ----- 0.742 RESID 57 (D): 10.067 ----- ----- ----- ----- 1.090 RESID 59 (N): -2.784 ----- ----- ----- ----- 0.667 RESID 62 (N): -6.769 ----- ----- ----- ----- 0.831 RESID 63 (M): 2.834 ----- ----- ----- ----- 0.666 RESID 64 (D): 7.095 ----- ----- ----- ----- 0.216 RESID 66 (L): -0.464 ----- ----- ----- ----- -0.765 RESID 67 (E): -4.991 ----- ----- ----- ----- -0.126 RESID 68 (L): 4.959 ----- ----- ----- ----- 0.265 RESID 69 (L): -0.418 ----- ----- ----- ----- 0.572 RESID 70 (K): -4.107 ----- ----- ----- ----- -0.104 RESID 71 (T): 3.377 ----- ----- ----- ----- 0.300 RESID 72 (I): 3.264 ----- ----- ----- ----- 0.954 RESID 73 (R): -5.459 ----- ----- ----- ----- -0.240 RESID 74 (A): -3.598 ----- ----- ----- ----- -0.954 RESID 75 (D): 1.278 ----- ----- ----- ----- -0.412 RESID 76 (G): 5.470 ----- ----- ----- ----- 0.507 RESID 77 (A): 2.476 ----- ----- ----- ----- 0.751 RESID 78 (M): -1.165 ----- ----- ----- ----- 0.397 RESID 79 (S): -1.053 ----- ----- ----- ----- -0.032 RESID 80 (A): 1.304 ----- ----- ----- ----- 0.200 RESID 81 (L): 3.658 ----- ----- ----- ----- 0.428 RESID 83 (V): -5.135 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.955 ----- ----- ----- ----- 1.208 RESID 85 (M): 10.476 ----- ----- ----- ----- -0.690 RESID 86 (V): 2.169 ----- ----- ----- ----- 1.562 RESID 87 (T): 2.034 ----- ----- ----- ----- 0.080 RESID 88 (A): 3.004 ----- ----- ----- ----- 1.084 RESID 90 (A): 6.047 ----- ----- ----- ----- 1.340 RESID 91 (K): 2.067 ----- ----- ----- ----- -0.778 RESID 93 (E): -3.170 ----- ----- ----- ----- 1.262 RESID 94 (N): -3.776 ----- ----- ----- ----- -1.258 RESID 95 (I): -1.270 ----- ----- ----- ----- -0.586 RESID 96 (I): -3.203 ----- ----- ----- ----- 0.062 RESID 97 (A): -2.234 ----- ----- ----- ----- -0.460 RESID 98 (A): -3.793 ----- ----- ----- ----- 0.286 RESID 100 (Q): -0.988 ----- ----- ----- ----- 1.341 RESID 101 (A): -4.104 ----- ----- ----- ----- -0.180 RESID 103 (A): 3.149 ----- ----- ----- ----- 0.708 RESID 104 (S): -0.154 ----- ----- ----- ----- 1.633 RESID 105 (G): 18.086 ----- ----- ----- ----- -0.064 RESID 106 (Y): 0.689 ----- ----- ----- ----- 0.687 RESID 108 (V): 10.356 ----- ----- ----- ----- 0.061 RESID 109 (K): 3.467 ----- ----- ----- ----- 0.687 RESID 112 (T): 16.958 ----- ----- ----- ----- -0.372 RESID 113 (A): -6.853 ----- ----- ----- ----- 0.427 RESID 114 (A): -2.732 ----- ----- ----- ----- -0.012 RESID 116 (L): -2.950 ----- ----- ----- ----- 0.294 RESID 117 (E): 0.151 ----- ----- ----- ----- 0.637 RESID 118 (E): -3.734 ----- ----- ----- ----- -0.732 RESID 120 (L): -2.351 ----- ----- ----- ----- 0.606 RESID 121 (N): -3.465 ----- ----- ----- ----- 0.599 RESID 122 (K): -0.826 ----- ----- ----- ----- -0.332 RESID 123 (I): 3.262 ----- ----- ----- ----- -0.766 RESID 124 (F): 0.619 ----- ----- ----- ----- 0.924 RESID 125 (E): -0.964 ----- ----- ----- ----- 0.477 RESID 126 (K): 0.271 ----- ----- ----- ----- 0.228 RESID 128 (G): 3.898 ----- ----- ----- ----- 0.220 RESID 129 (M): 6.334 ----- ----- ----- ----- 0.265 DATA CS_STAT_INFO N RMS: 6.818 ppm Count: 105 Average Difference: -2.125 +/- 6.510 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.794 ppm Count: 105 Average Difference: -0.233 +/- 0.763 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 123.067 -1.677 RESID 3 (D): H 8.589 8.589 8.672 -0.083 RESID 4 (K): N 122.470 122.470 127.004 -4.534 RESID 4 (K): H 8.529 8.529 8.630 -0.101 RESID 5 (E): N 119.020 119.020 118.136 0.884 RESID 5 (E): H 8.702 8.702 8.283 0.419 RESID 6 (L): N 124.230 124.230 119.646 4.584 RESID 6 (L): H 7.530 7.530 7.835 -0.305 RESID 7 (K): N 126.090 126.090 123.498 2.592 RESID 7 (K): H 8.486 8.486 8.460 0.026 RESID 8 (F): N 128.540 128.540 117.112 11.428 RESID 8 (F): H 9.206 9.206 7.084 2.122 RESID 9 (L): N 121.920 121.920 122.292 -0.372 RESID 9 (L): H 8.827 8.827 7.155 1.672 RESID 10 (V): N 127.280 127.280 119.640 7.640 RESID 10 (V): H 8.983 8.983 8.927 0.056 RESID 11 (V): N 127.250 127.250 119.575 7.675 RESID 11 (V): H 9.251 9.251 8.416 0.835 RESID 12 (D): N 123.770 123.770 124.287 -0.517 RESID 12 (D): H 8.144 8.144 7.743 0.401 RESID 13 (D): N 124.940 124.940 119.077 5.863 RESID 13 (D): H 9.709 9.709 8.956 0.753 RESID 15 (S): N 126.800 126.800 115.861 10.939 RESID 15 (S): H 9.493 9.493 8.023 1.470 RESID 16 (T): N 116.700 116.700 114.387 2.313 RESID 16 (T): H 7.372 7.372 8.569 -1.197 RESID 17 (M): N 119.000 119.000 118.109 0.891 RESID 17 (M): H 6.326 6.326 7.849 -1.523 RESID 18 (R): N 116.670 116.670 119.930 -3.260 RESID 18 (R): H 7.515 7.515 7.757 -0.242 RESID 19 (R): N 116.980 116.980 119.437 -2.457 RESID 19 (R): H 7.638 7.638 8.592 -0.954 RESID 20 (I): N 120.790 120.790 118.758 2.032 RESID 20 (I): H 7.789 7.789 8.288 -0.499 RESID 21 (V): N 119.340 119.340 120.136 -0.796 RESID 21 (V): H 8.389 8.389 8.086 0.303 RESID 22 (R): N 119.430 119.430 119.320 0.110 RESID 22 (R): H 8.622 8.622 8.083 0.539 RESID 24 (L): N 123.390 123.390 120.572 2.818 RESID 24 (L): H 8.490 8.490 7.993 0.497 RESID 26 (K): N 120.620 120.620 120.982 -0.362 RESID 26 (K): H 7.932 7.932 8.013 -0.081 RESID 27 (E): N 122.290 122.290 118.900 3.390 RESID 27 (E): H 7.985 7.985 8.467 -0.482 RESID 28 (L): N 117.210 117.210 117.134 0.076 RESID 28 (L): H 7.431 7.431 8.158 -0.727 RESID 29 (G): N 128.170 128.170 104.364 23.806 RESID 29 (G): H 7.735 7.735 7.647 0.088 RESID 30 (F): N 121.140 121.140 120.170 0.970 RESID 30 (F): H 8.188 8.188 7.431 0.757 RESID 31 (N): N 118.220 118.220 122.978 -4.758 RESID 31 (N): H 8.305 8.305 8.607 -0.302 RESID 33 (V): N 122.030 122.030 114.896 7.134 RESID 33 (V): H 7.522 7.522 8.723 -1.201 RESID 34 (E): N 126.880 126.880 119.514 7.366 RESID 34 (E): H 9.124 9.124 7.730 1.394 RESID 36 (A): N 120.500 120.500 126.159 -5.659 RESID 36 (A): H 8.878 8.878 8.080 0.798 RESID 37 (E): N 117.420 117.420 127.601 -10.181 RESID 37 (E): H 9.476 9.476 8.921 0.555 RESID 38 (D): N 131.500 131.500 117.478 14.022 RESID 38 (D): H 7.450 7.450 8.119 -0.669 RESID 39 (G): N 124.390 124.390 107.741 16.649 RESID 39 (G): H 8.148 8.148 7.800 0.348 RESID 40 (V): N 122.620 122.620 119.799 2.821 RESID 40 (V): H 7.962 7.962 8.162 -0.200 RESID 41 (D): N 121.110 121.110 119.620 1.490 RESID 41 (D): H 8.518 8.518 8.352 0.166 RESID 42 (A): N 116.970 116.970 122.791 -5.821 RESID 42 (A): H 8.337 8.337 7.331 1.006 RESID 43 (L): N 118.280 118.280 120.044 -1.764 RESID 43 (L): H 8.121 8.121 7.509 0.612 RESID 46 (L): N 118.530 118.530 120.549 -2.019 RESID 46 (L): H 8.748 8.748 8.078 0.670 RESID 47 (Q): N 116.820 116.820 118.639 -1.819 RESID 47 (Q): H 7.865 7.865 8.076 -0.211 RESID 48 (A): N 120.460 120.460 122.732 -2.272 RESID 48 (A): H 7.611 7.611 8.273 -0.662 RESID 49 (G): N 126.280 126.280 108.671 17.609 RESID 49 (G): H 7.574 7.574 8.195 -0.621 RESID 50 (G): N 125.810 125.810 111.177 14.633 RESID 50 (G): H 8.367 8.367 8.515 -0.148 RESID 51 (Y): N 118.740 118.740 121.051 -2.311 RESID 51 (Y): H 8.126 8.126 8.316 -0.190 RESID 52 (G): N 128.900 128.900 105.946 22.954 RESID 52 (G): H 9.556 9.556 7.934 1.622 RESID 53 (F): N 121.380 121.380 120.689 0.691 RESID 53 (F): H 7.527 7.527 8.010 -0.483 RESID 54 (V): N 127.150 127.150 121.401 5.749 RESID 54 (V): H 8.246 8.246 8.182 0.064 RESID 55 (I): N 128.130 128.130 118.843 9.287 RESID 55 (I): H 9.235 9.235 8.224 1.011 RESID 56 (S): N 118.200 118.200 119.202 -1.002 RESID 56 (S): H 8.678 8.678 7.923 0.755 RESID 57 (D): N 127.290 127.290 118.087 9.203 RESID 57 (D): H 8.412 8.412 7.369 1.043 RESID 59 (N): N 116.980 116.980 119.658 -2.678 RESID 59 (N): H 8.716 8.716 8.285 0.431 RESID 62 (N): N 112.140 112.140 118.919 -6.779 RESID 62 (N): H 8.598 8.598 7.848 0.750 RESID 63 (M): N 122.950 122.950 119.891 3.059 RESID 63 (M): H 9.192 9.192 8.632 0.560 RESID 64 (D): N 126.540 126.540 120.032 6.508 RESID 64 (D): H 8.518 8.518 8.347 0.171 RESID 66 (L): N 121.870 121.870 122.508 -0.638 RESID 66 (L): H 7.733 7.733 8.492 -0.759 RESID 67 (E): N 119.470 119.470 124.475 -5.005 RESID 67 (E): H 8.085 8.085 8.213 -0.128 RESID 68 (L): N 123.910 123.910 118.643 5.267 RESID 68 (L): H 8.299 8.299 8.004 0.295 RESID 69 (L): N 120.640 120.640 121.053 -0.413 RESID 69 (L): H 8.249 8.249 7.681 0.568 RESID 70 (K): N 116.080 116.080 120.266 -4.186 RESID 70 (K): H 8.400 8.400 8.541 -0.141 RESID 71 (T): N 117.490 117.490 114.090 3.400 RESID 71 (T): H 8.028 8.028 7.753 0.275 RESID 72 (I): N 123.640 123.640 120.578 3.062 RESID 72 (I): H 8.459 8.459 7.512 0.947 RESID 73 (R): N 113.350 113.350 118.812 -5.462 RESID 73 (R): H 8.112 8.112 8.362 -0.250 RESID 74 (A): N 118.900 118.900 122.500 -3.600 RESID 74 (A): H 7.286 7.286 8.245 -0.959 RESID 75 (D): N 121.870 121.870 120.593 1.277 RESID 75 (D): H 7.399 7.399 7.811 -0.412 RESID 76 (G): N 112.230 112.230 106.762 5.468 RESID 76 (G): H 8.728 8.728 8.224 0.504 RESID 77 (A): N 121.970 121.970 119.501 2.469 RESID 77 (A): H 8.558 8.558 7.810 0.748 RESID 78 (M): N 116.180 116.180 117.349 -1.169 RESID 78 (M): H 8.477 8.477 8.078 0.399 RESID 79 (S): N 112.910 112.910 113.956 -1.046 RESID 79 (S): H 7.436 7.436 7.468 -0.032 RESID 80 (A): N 123.080 123.080 121.779 1.301 RESID 80 (A): H 8.246 8.246 8.048 0.198 RESID 81 (L): N 124.130 124.130 120.478 3.652 RESID 81 (L): H 7.816 7.816 7.388 0.428 RESID 83 (V): N 118.860 118.860 123.964 -5.104 RESID 83 (V): H 7.731 7.731 8.568 -0.837 RESID 84 (L): N 130.450 130.450 115.504 14.946 RESID 84 (L): H 9.135 9.135 7.929 1.206 RESID 85 (M): N 124.080 124.080 113.604 10.476 RESID 85 (M): H 7.855 7.855 8.547 -0.692 RESID 86 (V): N 124.810 124.810 122.637 2.173 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.530 2.030 RESID 87 (T): H 8.715 8.715 8.640 0.075 RESID 88 (A): N 125.460 125.460 122.451 3.009 RESID 88 (A): H 8.807 8.807 7.725 1.082 RESID 90 (A): N 129.990 129.990 123.953 6.037 RESID 90 (A): H 9.090 9.090 7.754 1.336 RESID 91 (K): N 121.030 121.030 118.966 2.064 RESID 91 (K): H 7.197 7.197 7.981 -0.784 RESID 93 (E): N 116.280 116.280 119.467 -3.187 RESID 93 (E): H 9.648 9.648 8.392 1.256 RESID 94 (N): N 117.030 117.030 120.818 -3.788 RESID 94 (N): H 7.116 7.116 8.382 -1.266 RESID 95 (I): N 121.110 121.110 122.388 -1.278 RESID 95 (I): H 7.546 7.546 8.146 -0.600 RESID 96 (I): N 117.160 117.160 120.373 -3.213 RESID 96 (I): H 8.172 8.172 8.119 0.053 RESID 97 (A): N 120.060 120.060 122.318 -2.258 RESID 97 (A): H 7.541 7.541 8.012 -0.471 RESID 98 (A): N 119.150 119.150 122.955 -3.805 RESID 98 (A): H 8.524 8.524 8.257 0.267 RESID 100 (Q): N 118.210 118.210 119.258 -1.048 RESID 100 (Q): H 8.974 8.974 7.670 1.304 RESID 101 (A): N 117.990 117.990 122.148 -4.158 RESID 101 (A): H 7.624 7.624 7.859 -0.235 RESID 103 (A): N 123.640 123.640 120.657 2.983 RESID 103 (A): H 8.726 8.726 8.162 0.564 RESID 104 (S): N 115.000 115.000 115.223 -0.223 RESID 104 (S): H 9.114 9.114 7.574 1.540 RESID 105 (G): N 125.250 125.250 107.274 17.976 RESID 105 (G): H 7.442 7.442 7.656 -0.214 RESID 106 (Y): N 118.860 118.860 118.311 0.549 RESID 106 (Y): H 8.524 8.524 8.082 0.442 RESID 108 (V): N 127.360 127.360 116.911 10.449 RESID 108 (V): H 8.089 8.089 7.946 0.143 RESID 109 (K): N 123.480 123.480 119.961 3.519 RESID 109 (K): H 8.376 8.376 7.642 0.734 RESID 112 (T): N 130.470 130.470 113.481 16.989 RESID 112 (T): H 7.916 7.916 8.291 -0.375 RESID 113 (A): N 122.650 122.650 129.509 -6.859 RESID 113 (A): H 9.188 9.188 8.758 0.430 RESID 114 (A): N 118.690 118.690 121.409 -2.719 RESID 114 (A): H 8.212 8.212 8.224 -0.012 RESID 116 (L): N 121.770 121.770 125.053 -3.283 RESID 116 (L): H 8.235 8.235 7.940 0.295 RESID 117 (E): N 119.060 119.060 118.778 0.282 RESID 117 (E): H 8.857 8.857 8.173 0.684 RESID 118 (E): N 117.750 117.750 121.484 -3.734 RESID 118 (E): H 7.670 7.670 8.403 -0.733 RESID 120 (L): N 118.400 118.400 120.770 -2.370 RESID 120 (L): H 8.543 8.543 7.944 0.599 RESID 121 (N): N 115.130 115.130 118.590 -3.460 RESID 121 (N): H 8.605 8.605 8.008 0.597 RESID 122 (K): N 119.730 119.730 120.555 -0.825 RESID 122 (K): H 7.585 7.585 7.919 -0.334 RESID 123 (I): N 120.980 120.980 117.731 3.249 RESID 123 (I): H 7.385 7.385 8.159 -0.774 RESID 124 (F): N 117.660 117.660 117.042 0.618 RESID 124 (F): H 9.111 9.111 8.190 0.921 RESID 125 (E): N 119.190 119.190 120.166 -0.976 RESID 125 (E): H 8.330 8.330 7.859 0.471 RESID 126 (K): N 121.310 121.310 121.028 0.282 RESID 126 (K): H 8.317 8.317 8.089 0.228 RESID 128 (G): N 110.530 110.530 106.636 3.894 RESID 128 (G): H 7.966 7.966 7.749 0.217 RESID 129 (M): N 124.430 124.430 118.161 6.269 RESID 129 (M): H 8.432 8.432 8.195 0.237 N HA C CA CB H RESID 4 (K): -4.534 ----- ----- ----- ----- -0.101 RESID 5 (E): 0.884 ----- ----- ----- ----- 0.419 RESID 6 (L): 4.584 ----- ----- ----- ----- -0.305 RESID 7 (K): 2.592 ----- ----- ----- ----- 0.026 RESID 8 (F): 11.428 ----- ----- ----- ----- 2.122 RESID 9 (L): -0.372 ----- ----- ----- ----- 1.672 RESID 10 (V): 7.640 ----- ----- ----- ----- 0.056 RESID 11 (V): 7.675 ----- ----- ----- ----- 0.835 RESID 12 (D): -0.517 ----- ----- ----- ----- 0.401 RESID 13 (D): 5.863 ----- ----- ----- ----- 0.753 RESID 15 (S): 10.939 ----- ----- ----- ----- 1.470 RESID 16 (T): 2.313 ----- ----- ----- ----- -1.197 RESID 17 (M): 0.891 ----- ----- ----- ----- -1.523 RESID 18 (R): -3.260 ----- ----- ----- ----- -0.242 RESID 19 (R): -2.457 ----- ----- ----- ----- -0.954 RESID 20 (I): 2.032 ----- ----- ----- ----- -0.499 RESID 21 (V): -0.796 ----- ----- ----- ----- 0.303 RESID 22 (R): 0.110 ----- ----- ----- ----- 0.539 RESID 24 (L): 2.818 ----- ----- ----- ----- 0.497 RESID 26 (K): -0.362 ----- ----- ----- ----- -0.081 RESID 27 (E): 3.390 ----- ----- ----- ----- -0.482 RESID 28 (L): 0.076 ----- ----- ----- ----- -0.727 RESID 29 (G): 23.806 ----- ----- ----- ----- 0.088 RESID 30 (F): 0.970 ----- ----- ----- ----- 0.757 RESID 31 (N): -4.758 ----- ----- ----- ----- -0.302 RESID 33 (V): 7.134 ----- ----- ----- ----- -1.201 RESID 34 (E): 7.366 ----- ----- ----- ----- 1.394 RESID 36 (A): -5.659 ----- ----- ----- ----- 0.798 RESID 37 (E): -10.181 ----- ----- ----- ----- 0.555 RESID 38 (D): 14.022 ----- ----- ----- ----- -0.669 RESID 39 (G): 16.649 ----- ----- ----- ----- 0.348 RESID 40 (V): 2.821 ----- ----- ----- ----- -0.200 RESID 41 (D): 1.490 ----- ----- ----- ----- 0.166 RESID 42 (A): -5.821 ----- ----- ----- ----- 1.006 RESID 43 (L): -1.764 ----- ----- ----- ----- 0.612 RESID 46 (L): -2.019 ----- ----- ----- ----- 0.670 RESID 47 (Q): -1.819 ----- ----- ----- ----- -0.211 RESID 48 (A): -2.272 ----- ----- ----- ----- -0.662 RESID 49 (G): 17.609 ----- ----- ----- ----- -0.621 RESID 50 (G): 14.633 ----- ----- ----- ----- -0.148 RESID 51 (Y): -2.311 ----- ----- ----- ----- -0.190 RESID 52 (G): 22.954 ----- ----- ----- ----- 1.622 RESID 53 (F): 0.691 ----- ----- ----- ----- -0.483 RESID 54 (V): 5.749 ----- ----- ----- ----- 0.064 RESID 55 (I): 9.287 ----- ----- ----- ----- 1.011 RESID 56 (S): -1.002 ----- ----- ----- ----- 0.755 RESID 57 (D): 9.203 ----- ----- ----- ----- 1.043 RESID 59 (N): -2.678 ----- ----- ----- ----- 0.431 RESID 62 (N): -6.779 ----- ----- ----- ----- 0.750 RESID 63 (M): 3.059 ----- ----- ----- ----- 0.560 RESID 64 (D): 6.508 ----- ----- ----- ----- 0.171 RESID 66 (L): -0.638 ----- ----- ----- ----- -0.759 RESID 67 (E): -5.005 ----- ----- ----- ----- -0.128 RESID 68 (L): 5.267 ----- ----- ----- ----- 0.295 RESID 69 (L): -0.413 ----- ----- ----- ----- 0.568 RESID 70 (K): -4.186 ----- ----- ----- ----- -0.141 RESID 71 (T): 3.400 ----- ----- ----- ----- 0.275 RESID 72 (I): 3.062 ----- ----- ----- ----- 0.947 RESID 73 (R): -5.462 ----- ----- ----- ----- -0.250 RESID 74 (A): -3.600 ----- ----- ----- ----- -0.959 RESID 75 (D): 1.277 ----- ----- ----- ----- -0.412 RESID 76 (G): 5.468 ----- ----- ----- ----- 0.504 RESID 77 (A): 2.469 ----- ----- ----- ----- 0.748 RESID 78 (M): -1.169 ----- ----- ----- ----- 0.399 RESID 79 (S): -1.046 ----- ----- ----- ----- -0.032 RESID 80 (A): 1.301 ----- ----- ----- ----- 0.198 RESID 81 (L): 3.652 ----- ----- ----- ----- 0.428 RESID 83 (V): -5.104 ----- ----- ----- ----- -0.837 RESID 84 (L): 14.946 ----- ----- ----- ----- 1.206 RESID 85 (M): 10.476 ----- ----- ----- ----- -0.692 RESID 86 (V): 2.173 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.030 ----- ----- ----- ----- 0.075 RESID 88 (A): 3.009 ----- ----- ----- ----- 1.082 RESID 90 (A): 6.037 ----- ----- ----- ----- 1.336 RESID 91 (K): 2.064 ----- ----- ----- ----- -0.784 RESID 93 (E): -3.187 ----- ----- ----- ----- 1.256 RESID 94 (N): -3.788 ----- ----- ----- ----- -1.266 RESID 95 (I): -1.278 ----- ----- ----- ----- -0.600 RESID 96 (I): -3.213 ----- ----- ----- ----- 0.053 RESID 97 (A): -2.258 ----- ----- ----- ----- -0.471 RESID 98 (A): -3.805 ----- ----- ----- ----- 0.267 RESID 100 (Q): -1.048 ----- ----- ----- ----- 1.304 RESID 101 (A): -4.158 ----- ----- ----- ----- -0.235 RESID 103 (A): 2.983 ----- ----- ----- ----- 0.564 RESID 104 (S): -0.223 ----- ----- ----- ----- 1.540 RESID 105 (G): 17.976 ----- ----- ----- ----- -0.214 RESID 106 (Y): 0.549 ----- ----- ----- ----- 0.442 RESID 108 (V): 10.449 ----- ----- ----- ----- 0.143 RESID 109 (K): 3.519 ----- ----- ----- ----- 0.734 RESID 112 (T): 16.989 ----- ----- ----- ----- -0.375 RESID 113 (A): -6.859 ----- ----- ----- ----- 0.430 RESID 114 (A): -2.719 ----- ----- ----- ----- -0.012 RESID 116 (L): -3.283 ----- ----- ----- ----- 0.295 RESID 117 (E): 0.282 ----- ----- ----- ----- 0.684 RESID 118 (E): -3.734 ----- ----- ----- ----- -0.733 RESID 120 (L): -2.370 ----- ----- ----- ----- 0.599 RESID 121 (N): -3.460 ----- ----- ----- ----- 0.597 RESID 122 (K): -0.825 ----- ----- ----- ----- -0.334 RESID 123 (I): 3.249 ----- ----- ----- ----- -0.774 RESID 124 (F): 0.618 ----- ----- ----- ----- 0.921 RESID 125 (E): -0.976 ----- ----- ----- ----- 0.471 RESID 126 (K): 0.282 ----- ----- ----- ----- 0.228 RESID 128 (G): 3.894 ----- ----- ----- ----- 0.217 RESID 129 (M): 6.269 ----- ----- ----- ----- 0.237 DATA CS_STAT_INFO N RMS: 6.776 ppm Count: 105 Average Difference: -2.153 +/- 6.456 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 105 Average Difference: -0.206 +/- 0.722 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 123.454 -2.064 RESID 3 (D): H 8.589 8.589 8.066 0.523 RESID 4 (K): N 122.470 122.470 126.611 -4.141 RESID 4 (K): H 8.529 8.529 8.208 0.321 RESID 5 (E): N 119.020 119.020 116.985 2.035 RESID 5 (E): H 8.702 8.702 8.385 0.317 RESID 6 (L): N 124.230 124.230 122.004 2.226 RESID 6 (L): H 7.530 7.530 8.046 -0.516 RESID 7 (K): N 126.090 126.090 119.146 6.944 RESID 7 (K): H 8.486 8.486 8.700 -0.214 RESID 8 (F): N 128.540 128.540 115.227 13.313 RESID 8 (F): H 9.206 9.206 8.296 0.910 RESID 9 (L): N 121.920 121.920 122.425 -0.505 RESID 9 (L): H 8.827 8.827 8.174 0.653 RESID 10 (V): N 127.280 127.280 118.702 8.578 RESID 10 (V): H 8.983 8.983 8.448 0.535 RESID 11 (V): N 127.250 127.250 118.910 8.340 RESID 11 (V): H 9.251 9.251 8.451 0.800 RESID 12 (D): N 123.770 123.770 123.673 0.097 RESID 12 (D): H 8.144 8.144 7.674 0.470 RESID 13 (D): N 124.940 124.940 118.625 6.315 RESID 13 (D): H 9.709 9.709 8.761 0.948 RESID 15 (S): N 126.800 126.800 115.584 11.216 RESID 15 (S): H 9.493 9.493 7.995 1.498 RESID 16 (T): N 116.700 116.700 113.618 3.082 RESID 16 (T): H 7.372 7.372 8.647 -1.275 RESID 17 (M): N 119.000 119.000 118.097 0.903 RESID 17 (M): H 6.326 6.326 7.841 -1.515 RESID 18 (R): N 116.670 116.670 119.935 -3.265 RESID 18 (R): H 7.515 7.515 7.757 -0.242 RESID 19 (R): N 116.980 116.980 119.443 -2.463 RESID 19 (R): H 7.638 7.638 8.596 -0.958 RESID 20 (I): N 120.790 120.790 118.763 2.027 RESID 20 (I): H 7.789 7.789 8.289 -0.500 RESID 21 (V): N 119.340 119.340 120.128 -0.788 RESID 21 (V): H 8.389 8.389 8.072 0.317 RESID 22 (R): N 119.430 119.430 119.313 0.117 RESID 22 (R): H 8.622 8.622 8.084 0.538 RESID 24 (L): N 123.390 123.390 120.562 2.828 RESID 24 (L): H 8.490 8.490 7.989 0.501 RESID 26 (K): N 120.620 120.620 120.104 0.516 RESID 26 (K): H 7.932 7.932 7.960 -0.028 RESID 27 (E): N 122.290 122.290 118.892 3.398 RESID 27 (E): H 7.985 7.985 8.469 -0.484 RESID 28 (L): N 117.210 117.210 117.143 0.067 RESID 28 (L): H 7.431 7.431 8.152 -0.721 RESID 29 (G): N 128.170 128.170 104.341 23.829 RESID 29 (G): H 7.735 7.735 7.644 0.091 RESID 30 (F): N 121.140 121.140 119.913 1.227 RESID 30 (F): H 8.188 8.188 7.413 0.775 RESID 31 (N): N 118.220 118.220 122.955 -4.735 RESID 31 (N): H 8.305 8.305 8.648 -0.343 RESID 33 (V): N 122.030 122.030 114.902 7.128 RESID 33 (V): H 7.522 7.522 8.723 -1.201 RESID 34 (E): N 126.880 126.880 119.516 7.364 RESID 34 (E): H 9.124 9.124 7.727 1.397 RESID 36 (A): N 120.500 120.500 127.236 -6.736 RESID 36 (A): H 8.878 8.878 8.234 0.644 RESID 37 (E): N 117.420 117.420 127.902 -10.482 RESID 37 (E): H 9.476 9.476 8.885 0.591 RESID 38 (D): N 131.500 131.500 117.576 13.924 RESID 38 (D): H 7.450 7.450 8.212 -0.762 RESID 39 (G): N 124.390 124.390 108.180 16.210 RESID 39 (G): H 8.148 8.148 7.758 0.390 RESID 40 (V): N 122.620 122.620 119.840 2.780 RESID 40 (V): H 7.962 7.962 8.076 -0.114 RESID 41 (D): N 121.110 121.110 119.018 2.092 RESID 41 (D): H 8.518 8.518 8.354 0.164 RESID 42 (A): N 116.970 116.970 122.916 -5.946 RESID 42 (A): H 8.337 8.337 7.346 0.991 RESID 43 (L): N 118.280 118.280 120.043 -1.763 RESID 43 (L): H 8.121 8.121 7.508 0.613 RESID 46 (L): N 118.530 118.530 120.576 -2.046 RESID 46 (L): H 8.748 8.748 8.117 0.631 RESID 47 (Q): N 116.820 116.820 118.650 -1.830 RESID 47 (Q): H 7.865 7.865 8.082 -0.217 RESID 48 (A): N 120.460 120.460 122.746 -2.286 RESID 48 (A): H 7.611 7.611 8.281 -0.670 RESID 49 (G): N 126.280 126.280 108.673 17.607 RESID 49 (G): H 7.574 7.574 8.203 -0.628 RESID 50 (G): N 125.810 125.810 110.842 14.968 RESID 50 (G): H 8.367 8.367 8.527 -0.160 RESID 51 (Y): N 118.740 118.740 121.064 -2.324 RESID 51 (Y): H 8.126 8.126 8.324 -0.198 RESID 52 (G): N 128.900 128.900 105.948 22.952 RESID 52 (G): H 9.556 9.556 7.942 1.614 RESID 53 (F): N 121.380 121.380 120.693 0.687 RESID 53 (F): H 7.527 7.527 8.005 -0.478 RESID 54 (V): N 127.150 127.150 121.443 5.707 RESID 54 (V): H 8.246 8.246 8.189 0.057 RESID 55 (I): N 128.130 128.130 118.757 9.373 RESID 55 (I): H 9.235 9.235 8.246 0.989 RESID 56 (S): N 118.200 118.200 119.701 -1.501 RESID 56 (S): H 8.678 8.678 8.014 0.664 RESID 57 (D): N 127.290 127.290 118.701 8.589 RESID 57 (D): H 8.412 8.412 7.587 0.825 RESID 59 (N): N 116.980 116.980 120.764 -3.784 RESID 59 (N): H 8.716 8.716 8.327 0.389 RESID 62 (N): N 112.140 112.140 118.722 -6.582 RESID 62 (N): H 8.598 8.598 7.799 0.799 RESID 63 (M): N 122.950 122.950 120.261 2.689 RESID 63 (M): H 9.192 9.192 8.690 0.502 RESID 64 (D): N 126.540 126.540 119.335 7.205 RESID 64 (D): H 8.518 8.518 8.385 0.133 RESID 66 (L): N 121.870 121.870 122.665 -0.795 RESID 66 (L): H 7.733 7.733 8.485 -0.752 RESID 67 (E): N 119.470 119.470 124.476 -5.006 RESID 67 (E): H 8.085 8.085 8.219 -0.134 RESID 68 (L): N 123.910 123.910 118.778 5.132 RESID 68 (L): H 8.299 8.299 8.064 0.235 RESID 69 (L): N 120.640 120.640 121.059 -0.419 RESID 69 (L): H 8.249 8.249 7.680 0.569 RESID 70 (K): N 116.080 116.080 120.259 -4.179 RESID 70 (K): H 8.400 8.400 8.565 -0.165 RESID 71 (T): N 117.490 117.490 114.064 3.426 RESID 71 (T): H 8.028 8.028 7.784 0.244 RESID 72 (I): N 123.640 123.640 120.625 3.015 RESID 72 (I): H 8.459 8.459 7.506 0.953 RESID 73 (R): N 113.350 113.350 118.804 -5.454 RESID 73 (R): H 8.112 8.112 8.361 -0.249 RESID 74 (A): N 118.900 118.900 122.501 -3.601 RESID 74 (A): H 7.286 7.286 8.237 -0.951 RESID 75 (D): N 121.870 121.870 120.592 1.278 RESID 75 (D): H 7.399 7.399 7.812 -0.413 RESID 76 (G): N 112.230 112.230 106.749 5.481 RESID 76 (G): H 8.728 8.728 8.225 0.503 RESID 77 (A): N 121.970 121.970 118.666 3.304 RESID 77 (A): H 8.558 8.558 7.815 0.743 RESID 78 (M): N 116.180 116.180 117.356 -1.176 RESID 78 (M): H 8.477 8.477 8.078 0.399 RESID 79 (S): N 112.910 112.910 113.951 -1.041 RESID 79 (S): H 7.436 7.436 7.468 -0.032 RESID 80 (A): N 123.080 123.080 121.777 1.303 RESID 80 (A): H 8.246 8.246 8.050 0.196 RESID 81 (L): N 124.130 124.130 120.488 3.642 RESID 81 (L): H 7.816 7.816 7.388 0.428 RESID 83 (V): N 118.860 118.860 123.968 -5.108 RESID 83 (V): H 7.731 7.731 8.568 -0.837 RESID 84 (L): N 130.450 130.450 115.466 14.984 RESID 84 (L): H 9.135 9.135 7.927 1.208 RESID 85 (M): N 124.080 124.080 113.619 10.461 RESID 85 (M): H 7.855 7.855 8.546 -0.691 RESID 86 (V): N 124.810 124.810 122.636 2.174 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.526 2.034 RESID 87 (T): H 8.715 8.715 8.637 0.078 RESID 88 (A): N 125.460 125.460 122.459 3.001 RESID 88 (A): H 8.807 8.807 7.730 1.077 RESID 90 (A): N 129.990 129.990 123.952 6.038 RESID 90 (A): H 9.090 9.090 7.754 1.336 RESID 91 (K): N 121.030 121.030 118.965 2.065 RESID 91 (K): H 7.197 7.197 7.983 -0.786 RESID 93 (E): N 116.280 116.280 119.462 -3.182 RESID 93 (E): H 9.648 9.648 8.389 1.259 RESID 94 (N): N 117.030 117.030 120.803 -3.773 RESID 94 (N): H 7.116 7.116 8.381 -1.265 RESID 95 (I): N 121.110 121.110 122.386 -1.276 RESID 95 (I): H 7.546 7.546 8.136 -0.590 RESID 96 (I): N 117.160 117.160 120.360 -3.200 RESID 96 (I): H 8.172 8.172 8.116 0.056 RESID 97 (A): N 120.060 120.060 122.307 -2.247 RESID 97 (A): H 7.541 7.541 8.002 -0.461 RESID 98 (A): N 119.150 119.150 122.934 -3.784 RESID 98 (A): H 8.524 8.524 8.245 0.279 RESID 100 (Q): N 118.210 118.210 119.223 -1.013 RESID 100 (Q): H 8.974 8.974 7.640 1.334 RESID 101 (A): N 117.990 117.990 122.099 -4.109 RESID 101 (A): H 7.624 7.624 7.814 -0.190 RESID 103 (A): N 123.640 123.640 120.542 3.098 RESID 103 (A): H 8.726 8.726 8.063 0.663 RESID 104 (S): N 115.000 115.000 115.151 -0.151 RESID 104 (S): H 9.114 9.114 7.491 1.623 RESID 105 (G): N 125.250 125.250 107.150 18.100 RESID 105 (G): H 7.442 7.442 7.502 -0.060 RESID 106 (Y): N 118.860 118.860 118.173 0.687 RESID 106 (Y): H 8.524 8.524 7.890 0.634 RESID 108 (V): N 127.360 127.360 116.932 10.428 RESID 108 (V): H 8.089 8.089 7.950 0.139 RESID 109 (K): N 123.480 123.480 119.983 3.497 RESID 109 (K): H 8.376 8.376 7.657 0.719 RESID 112 (T): N 130.470 130.470 113.476 16.994 RESID 112 (T): H 7.916 7.916 8.280 -0.364 RESID 113 (A): N 122.650 122.650 129.497 -6.847 RESID 113 (A): H 9.188 9.188 8.759 0.429 RESID 114 (A): N 118.690 118.690 121.411 -2.721 RESID 114 (A): H 8.212 8.212 8.225 -0.013 RESID 116 (L): N 121.770 121.770 125.133 -3.363 RESID 116 (L): H 8.235 8.235 7.955 0.280 RESID 117 (E): N 119.060 119.060 118.767 0.293 RESID 117 (E): H 8.857 8.857 8.171 0.686 RESID 118 (E): N 117.750 117.750 121.479 -3.729 RESID 118 (E): H 7.670 7.670 8.404 -0.734 RESID 120 (L): N 118.400 118.400 120.753 -2.353 RESID 120 (L): H 8.543 8.543 7.935 0.608 RESID 121 (N): N 115.130 115.130 118.589 -3.459 RESID 121 (N): H 8.605 8.605 8.006 0.599 RESID 122 (K): N 119.730 119.730 120.579 -0.849 RESID 122 (K): H 7.585 7.585 7.921 -0.336 RESID 123 (I): N 120.980 120.980 117.709 3.271 RESID 123 (I): H 7.385 7.385 8.153 -0.768 RESID 124 (F): N 117.660 117.660 117.050 0.610 RESID 124 (F): H 9.111 9.111 8.200 0.911 RESID 125 (E): N 119.190 119.190 120.157 -0.967 RESID 125 (E): H 8.330 8.330 7.857 0.473 RESID 126 (K): N 121.310 121.310 121.035 0.275 RESID 126 (K): H 8.317 8.317 8.090 0.227 RESID 128 (G): N 110.530 110.530 106.630 3.900 RESID 128 (G): H 7.966 7.966 7.747 0.219 RESID 129 (M): N 124.430 124.430 118.097 6.333 RESID 129 (M): H 8.432 8.432 8.173 0.259 N HA C CA CB H RESID 4 (K): -4.141 ----- ----- ----- ----- 0.321 RESID 5 (E): 2.035 ----- ----- ----- ----- 0.317 RESID 6 (L): 2.226 ----- ----- ----- ----- -0.516 RESID 7 (K): 6.944 ----- ----- ----- ----- -0.214 RESID 8 (F): 13.313 ----- ----- ----- ----- 0.910 RESID 9 (L): -0.505 ----- ----- ----- ----- 0.653 RESID 10 (V): 8.578 ----- ----- ----- ----- 0.535 RESID 11 (V): 8.340 ----- ----- ----- ----- 0.800 RESID 12 (D): 0.097 ----- ----- ----- ----- 0.470 RESID 13 (D): 6.315 ----- ----- ----- ----- 0.948 RESID 15 (S): 11.216 ----- ----- ----- ----- 1.498 RESID 16 (T): 3.082 ----- ----- ----- ----- -1.275 RESID 17 (M): 0.903 ----- ----- ----- ----- -1.515 RESID 18 (R): -3.265 ----- ----- ----- ----- -0.242 RESID 19 (R): -2.463 ----- ----- ----- ----- -0.958 RESID 20 (I): 2.027 ----- ----- ----- ----- -0.500 RESID 21 (V): -0.788 ----- ----- ----- ----- 0.317 RESID 22 (R): 0.117 ----- ----- ----- ----- 0.538 RESID 24 (L): 2.828 ----- ----- ----- ----- 0.501 RESID 26 (K): 0.516 ----- ----- ----- ----- -0.028 RESID 27 (E): 3.398 ----- ----- ----- ----- -0.484 RESID 28 (L): 0.067 ----- ----- ----- ----- -0.721 RESID 29 (G): 23.829 ----- ----- ----- ----- 0.091 RESID 30 (F): 1.227 ----- ----- ----- ----- 0.775 RESID 31 (N): -4.735 ----- ----- ----- ----- -0.343 RESID 33 (V): 7.128 ----- ----- ----- ----- -1.201 RESID 34 (E): 7.364 ----- ----- ----- ----- 1.397 RESID 36 (A): -6.736 ----- ----- ----- ----- 0.644 RESID 37 (E): -10.482 ----- ----- ----- ----- 0.591 RESID 38 (D): 13.924 ----- ----- ----- ----- -0.762 RESID 39 (G): 16.210 ----- ----- ----- ----- 0.390 RESID 40 (V): 2.780 ----- ----- ----- ----- -0.114 RESID 41 (D): 2.092 ----- ----- ----- ----- 0.164 RESID 42 (A): -5.946 ----- ----- ----- ----- 0.991 RESID 43 (L): -1.763 ----- ----- ----- ----- 0.613 RESID 46 (L): -2.046 ----- ----- ----- ----- 0.631 RESID 47 (Q): -1.830 ----- ----- ----- ----- -0.217 RESID 48 (A): -2.286 ----- ----- ----- ----- -0.670 RESID 49 (G): 17.607 ----- ----- ----- ----- -0.628 RESID 50 (G): 14.968 ----- ----- ----- ----- -0.160 RESID 51 (Y): -2.324 ----- ----- ----- ----- -0.198 RESID 52 (G): 22.952 ----- ----- ----- ----- 1.614 RESID 53 (F): 0.687 ----- ----- ----- ----- -0.478 RESID 54 (V): 5.707 ----- ----- ----- ----- 0.057 RESID 55 (I): 9.373 ----- ----- ----- ----- 0.989 RESID 56 (S): -1.501 ----- ----- ----- ----- 0.664 RESID 57 (D): 8.589 ----- ----- ----- ----- 0.825 RESID 59 (N): -3.784 ----- ----- ----- ----- 0.389 RESID 62 (N): -6.582 ----- ----- ----- ----- 0.799 RESID 63 (M): 2.689 ----- ----- ----- ----- 0.502 RESID 64 (D): 7.205 ----- ----- ----- ----- 0.133 RESID 66 (L): -0.795 ----- ----- ----- ----- -0.752 RESID 67 (E): -5.006 ----- ----- ----- ----- -0.134 RESID 68 (L): 5.132 ----- ----- ----- ----- 0.235 RESID 69 (L): -0.419 ----- ----- ----- ----- 0.569 RESID 70 (K): -4.179 ----- ----- ----- ----- -0.165 RESID 71 (T): 3.426 ----- ----- ----- ----- 0.244 RESID 72 (I): 3.015 ----- ----- ----- ----- 0.953 RESID 73 (R): -5.454 ----- ----- ----- ----- -0.249 RESID 74 (A): -3.601 ----- ----- ----- ----- -0.951 RESID 75 (D): 1.278 ----- ----- ----- ----- -0.413 RESID 76 (G): 5.481 ----- ----- ----- ----- 0.503 RESID 77 (A): 3.304 ----- ----- ----- ----- 0.743 RESID 78 (M): -1.176 ----- ----- ----- ----- 0.399 RESID 79 (S): -1.041 ----- ----- ----- ----- -0.032 RESID 80 (A): 1.303 ----- ----- ----- ----- 0.196 RESID 81 (L): 3.642 ----- ----- ----- ----- 0.428 RESID 83 (V): -5.108 ----- ----- ----- ----- -0.837 RESID 84 (L): 14.984 ----- ----- ----- ----- 1.208 RESID 85 (M): 10.461 ----- ----- ----- ----- -0.691 RESID 86 (V): 2.174 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.034 ----- ----- ----- ----- 0.078 RESID 88 (A): 3.001 ----- ----- ----- ----- 1.077 RESID 90 (A): 6.038 ----- ----- ----- ----- 1.336 RESID 91 (K): 2.065 ----- ----- ----- ----- -0.786 RESID 93 (E): -3.182 ----- ----- ----- ----- 1.259 RESID 94 (N): -3.773 ----- ----- ----- ----- -1.265 RESID 95 (I): -1.276 ----- ----- ----- ----- -0.590 RESID 96 (I): -3.200 ----- ----- ----- ----- 0.056 RESID 97 (A): -2.247 ----- ----- ----- ----- -0.461 RESID 98 (A): -3.784 ----- ----- ----- ----- 0.279 RESID 100 (Q): -1.013 ----- ----- ----- ----- 1.334 RESID 101 (A): -4.109 ----- ----- ----- ----- -0.190 RESID 103 (A): 3.098 ----- ----- ----- ----- 0.663 RESID 104 (S): -0.151 ----- ----- ----- ----- 1.623 RESID 105 (G): 18.100 ----- ----- ----- ----- -0.060 RESID 106 (Y): 0.687 ----- ----- ----- ----- 0.634 RESID 108 (V): 10.428 ----- ----- ----- ----- 0.139 RESID 109 (K): 3.497 ----- ----- ----- ----- 0.719 RESID 112 (T): 16.994 ----- ----- ----- ----- -0.364 RESID 113 (A): -6.847 ----- ----- ----- ----- 0.429 RESID 114 (A): -2.721 ----- ----- ----- ----- -0.013 RESID 116 (L): -3.363 ----- ----- ----- ----- 0.280 RESID 117 (E): 0.293 ----- ----- ----- ----- 0.686 RESID 118 (E): -3.729 ----- ----- ----- ----- -0.734 RESID 120 (L): -2.353 ----- ----- ----- ----- 0.608 RESID 121 (N): -3.459 ----- ----- ----- ----- 0.599 RESID 122 (K): -0.849 ----- ----- ----- ----- -0.336 RESID 123 (I): 3.271 ----- ----- ----- ----- -0.768 RESID 124 (F): 0.610 ----- ----- ----- ----- 0.911 RESID 125 (E): -0.967 ----- ----- ----- ----- 0.473 RESID 126 (K): 0.275 ----- ----- ----- ----- 0.227 RESID 128 (G): 3.900 ----- ----- ----- ----- 0.219 RESID 129 (M): 6.333 ----- ----- ----- ----- 0.259 DATA CS_STAT_INFO N RMS: 6.878 ppm Count: 105 Average Difference: -2.230 +/- 6.537 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 105 Average Difference: -0.195 +/- 0.693 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 121.954 -0.564 RESID 3 (D): H 8.589 8.589 8.187 0.402 RESID 4 (K): N 122.470 122.470 125.999 -3.529 RESID 4 (K): H 8.529 8.529 7.874 0.655 RESID 5 (E): N 119.020 119.020 114.978 4.042 RESID 5 (E): H 8.702 8.702 8.234 0.468 RESID 6 (L): N 124.230 124.230 117.687 6.543 RESID 6 (L): H 7.530 7.530 7.246 0.284 RESID 7 (K): N 126.090 126.090 120.475 5.615 RESID 7 (K): H 8.486 8.486 8.306 0.180 RESID 8 (F): N 128.540 128.540 117.117 11.423 RESID 8 (F): H 9.206 9.206 6.781 2.425 RESID 9 (L): N 121.920 121.920 123.112 -1.192 RESID 9 (L): H 8.827 8.827 7.803 1.024 RESID 10 (V): N 127.280 127.280 119.381 7.899 RESID 10 (V): H 8.983 8.983 8.850 0.133 RESID 11 (V): N 127.250 127.250 118.199 9.051 RESID 11 (V): H 9.251 9.251 8.285 0.966 RESID 12 (D): N 123.770 123.770 123.506 0.264 RESID 12 (D): H 8.144 8.144 7.574 0.570 RESID 13 (D): N 124.940 124.940 118.638 6.302 RESID 13 (D): H 9.709 9.709 8.714 0.995 RESID 15 (S): N 126.800 126.800 115.476 11.324 RESID 15 (S): H 9.493 9.493 8.012 1.481 RESID 16 (T): N 116.700 116.700 113.800 2.900 RESID 16 (T): H 7.372 7.372 8.641 -1.269 RESID 17 (M): N 119.000 119.000 118.106 0.894 RESID 17 (M): H 6.326 6.326 7.856 -1.530 RESID 18 (R): N 116.670 116.670 119.940 -3.270 RESID 18 (R): H 7.515 7.515 7.758 -0.243 RESID 19 (R): N 116.980 116.980 119.430 -2.450 RESID 19 (R): H 7.638 7.638 8.594 -0.956 RESID 20 (I): N 120.790 120.790 118.751 2.039 RESID 20 (I): H 7.789 7.789 8.289 -0.499 RESID 21 (V): N 119.340 119.340 120.126 -0.786 RESID 21 (V): H 8.389 8.389 8.078 0.311 RESID 22 (R): N 119.430 119.430 119.312 0.118 RESID 22 (R): H 8.622 8.622 8.084 0.538 RESID 24 (L): N 123.390 123.390 120.551 2.839 RESID 24 (L): H 8.490 8.490 7.988 0.502 RESID 26 (K): N 120.620 120.620 120.096 0.524 RESID 26 (K): H 7.932 7.932 7.958 -0.026 RESID 27 (E): N 122.290 122.290 118.903 3.387 RESID 27 (E): H 7.985 7.985 8.470 -0.485 RESID 28 (L): N 117.210 117.210 117.150 0.060 RESID 28 (L): H 7.431 7.431 8.162 -0.731 RESID 29 (G): N 128.170 128.170 104.349 23.821 RESID 29 (G): H 7.735 7.735 7.647 0.088 RESID 30 (F): N 121.140 121.140 120.155 0.985 RESID 30 (F): H 8.188 8.188 7.437 0.751 RESID 31 (N): N 118.220 118.220 122.897 -4.677 RESID 31 (N): H 8.305 8.305 8.751 -0.446 RESID 33 (V): N 122.030 122.030 114.901 7.129 RESID 33 (V): H 7.522 7.522 8.722 -1.200 RESID 34 (E): N 126.880 126.880 119.515 7.365 RESID 34 (E): H 9.124 9.124 7.730 1.394 RESID 36 (A): N 120.500 120.500 127.362 -6.862 RESID 36 (A): H 8.878 8.878 8.265 0.613 RESID 37 (E): N 117.420 117.420 127.591 -10.171 RESID 37 (E): H 9.476 9.476 8.918 0.558 RESID 38 (D): N 131.500 131.500 117.599 13.901 RESID 38 (D): H 7.450 7.450 8.242 -0.792 RESID 39 (G): N 124.390 124.390 108.430 15.960 RESID 39 (G): H 8.148 8.148 7.733 0.415 RESID 40 (V): N 122.620 122.620 119.648 2.972 RESID 40 (V): H 7.962 7.962 8.002 -0.040 RESID 41 (D): N 121.110 121.110 118.824 2.286 RESID 41 (D): H 8.518 8.518 8.339 0.179 RESID 42 (A): N 116.970 116.970 122.892 -5.922 RESID 42 (A): H 8.337 8.337 7.360 0.977 RESID 43 (L): N 118.280 118.280 120.042 -1.762 RESID 43 (L): H 8.121 8.121 7.504 0.617 RESID 46 (L): N 118.530 118.530 120.843 -2.313 RESID 46 (L): H 8.748 8.748 8.122 0.626 RESID 47 (Q): N 116.820 116.820 118.631 -1.811 RESID 47 (Q): H 7.865 7.865 8.069 -0.204 RESID 48 (A): N 120.460 120.460 122.724 -2.264 RESID 48 (A): H 7.611 7.611 8.268 -0.657 RESID 49 (G): N 126.280 126.280 108.653 17.627 RESID 49 (G): H 7.574 7.574 8.187 -0.613 RESID 50 (G): N 125.810 125.810 110.842 14.968 RESID 50 (G): H 8.367 8.367 8.510 -0.143 RESID 51 (Y): N 118.740 118.740 121.037 -2.297 RESID 51 (Y): H 8.126 8.126 8.307 -0.181 RESID 52 (G): N 128.900 128.900 105.845 23.055 RESID 52 (G): H 9.556 9.556 7.881 1.675 RESID 53 (F): N 121.380 121.380 120.450 0.930 RESID 53 (F): H 7.527 7.527 7.885 -0.358 RESID 54 (V): N 127.150 127.150 121.210 5.940 RESID 54 (V): H 8.246 8.246 8.050 0.196 RESID 55 (I): N 128.130 128.130 118.734 9.396 RESID 55 (I): H 9.235 9.235 8.146 1.089 RESID 56 (S): N 118.200 118.200 120.134 -1.934 RESID 56 (S): H 8.678 8.678 7.844 0.834 RESID 57 (D): N 127.290 127.290 115.733 11.557 RESID 57 (D): H 8.412 8.412 6.841 1.571 RESID 59 (N): N 116.980 116.980 121.102 -4.122 RESID 59 (N): H 8.716 8.716 8.513 0.203 RESID 62 (N): N 112.140 112.140 119.219 -7.079 RESID 62 (N): H 8.598 8.598 7.857 0.741 RESID 63 (M): N 122.950 122.950 119.608 3.342 RESID 63 (M): H 9.192 9.192 8.656 0.536 RESID 64 (D): N 126.540 126.540 119.613 6.927 RESID 64 (D): H 8.518 8.518 8.375 0.143 RESID 66 (L): N 121.870 121.870 122.070 -0.200 RESID 66 (L): H 7.733 7.733 8.546 -0.813 RESID 67 (E): N 119.470 119.470 124.435 -4.965 RESID 67 (E): H 8.085 8.085 8.184 -0.099 RESID 68 (L): N 123.910 123.910 118.704 5.206 RESID 68 (L): H 8.299 8.299 7.996 0.303 RESID 69 (L): N 120.640 120.640 121.054 -0.414 RESID 69 (L): H 8.249 8.249 7.681 0.568 RESID 70 (K): N 116.080 116.080 120.240 -4.160 RESID 70 (K): H 8.400 8.400 8.563 -0.163 RESID 71 (T): N 117.490 117.490 114.149 3.341 RESID 71 (T): H 8.028 8.028 7.808 0.221 RESID 72 (I): N 123.640 123.640 120.673 2.967 RESID 72 (I): H 8.459 8.459 7.470 0.989 RESID 73 (R): N 113.350 113.350 118.803 -5.453 RESID 73 (R): H 8.112 8.112 8.357 -0.245 RESID 74 (A): N 118.900 118.900 122.499 -3.599 RESID 74 (A): H 7.286 7.286 8.239 -0.953 RESID 75 (D): N 121.870 121.870 120.594 1.276 RESID 75 (D): H 7.399 7.399 7.810 -0.411 RESID 76 (G): N 112.230 112.230 106.758 5.472 RESID 76 (G): H 8.728 8.728 8.223 0.505 RESID 77 (A): N 121.970 121.970 119.483 2.487 RESID 77 (A): H 8.558 8.558 7.807 0.751 RESID 78 (M): N 116.180 116.180 117.330 -1.150 RESID 78 (M): H 8.477 8.477 8.078 0.399 RESID 79 (S): N 112.910 112.910 113.960 -1.050 RESID 79 (S): H 7.436 7.436 7.466 -0.030 RESID 80 (A): N 123.080 123.080 121.782 1.298 RESID 80 (A): H 8.246 8.246 8.049 0.197 RESID 81 (L): N 124.130 124.130 120.479 3.651 RESID 81 (L): H 7.816 7.816 7.386 0.430 RESID 83 (V): N 118.860 118.860 123.983 -5.123 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.498 14.952 RESID 84 (L): H 9.135 9.135 7.928 1.207 RESID 85 (M): N 124.080 124.080 113.608 10.472 RESID 85 (M): H 7.855 7.855 8.546 -0.691 RESID 86 (V): N 124.810 124.810 122.638 2.172 RESID 86 (V): H 9.198 9.198 7.634 1.564 RESID 87 (T): N 116.560 116.560 114.527 2.033 RESID 87 (T): H 8.715 8.715 8.637 0.078 RESID 88 (A): N 125.460 125.460 122.459 3.001 RESID 88 (A): H 8.807 8.807 7.726 1.081 RESID 90 (A): N 129.990 129.990 123.949 6.041 RESID 90 (A): H 9.090 9.090 7.756 1.334 RESID 91 (K): N 121.030 121.030 118.964 2.066 RESID 91 (K): H 7.197 7.197 7.986 -0.789 RESID 93 (E): N 116.280 116.280 119.472 -3.192 RESID 93 (E): H 9.648 9.648 8.390 1.258 RESID 94 (N): N 117.030 117.030 120.815 -3.785 RESID 94 (N): H 7.116 7.116 8.382 -1.266 RESID 95 (I): N 121.110 121.110 122.391 -1.281 RESID 95 (I): H 7.546 7.546 8.144 -0.598 RESID 96 (I): N 117.160 117.160 120.373 -3.213 RESID 96 (I): H 8.172 8.172 8.120 0.052 RESID 97 (A): N 120.060 120.060 122.326 -2.266 RESID 97 (A): H 7.541 7.541 8.018 -0.477 RESID 98 (A): N 119.150 119.150 122.959 -3.809 RESID 98 (A): H 8.524 8.524 8.266 0.258 RESID 100 (Q): N 118.210 118.210 119.249 -1.039 RESID 100 (Q): H 8.974 8.974 7.669 1.305 RESID 101 (A): N 117.990 117.990 122.157 -4.167 RESID 101 (A): H 7.624 7.624 7.860 -0.236 RESID 103 (A): N 123.640 123.640 120.615 3.025 RESID 103 (A): H 8.726 8.726 8.133 0.593 RESID 104 (S): N 115.000 115.000 115.216 -0.216 RESID 104 (S): H 9.114 9.114 7.566 1.548 RESID 105 (G): N 125.250 125.250 107.261 17.989 RESID 105 (G): H 7.442 7.442 7.647 -0.205 RESID 106 (Y): N 118.860 118.860 118.286 0.574 RESID 106 (Y): H 8.524 8.524 7.995 0.529 RESID 108 (V): N 127.360 127.360 116.935 10.425 RESID 108 (V): H 8.089 8.089 7.993 0.096 RESID 109 (K): N 123.480 123.480 119.971 3.509 RESID 109 (K): H 8.376 8.376 7.654 0.722 RESID 112 (T): N 130.470 130.470 113.489 16.981 RESID 112 (T): H 7.916 7.916 8.293 -0.377 RESID 113 (A): N 122.650 122.650 129.493 -6.843 RESID 113 (A): H 9.188 9.188 8.760 0.428 RESID 114 (A): N 118.690 118.690 121.429 -2.739 RESID 114 (A): H 8.212 8.212 8.224 -0.012 RESID 116 (L): N 121.770 121.770 125.201 -3.431 RESID 116 (L): H 8.235 8.235 7.977 0.258 RESID 117 (E): N 119.060 119.060 118.784 0.276 RESID 117 (E): H 8.857 8.857 8.174 0.683 RESID 118 (E): N 117.750 117.750 121.490 -3.740 RESID 118 (E): H 7.670 7.670 8.405 -0.735 RESID 120 (L): N 118.400 118.400 120.766 -2.366 RESID 120 (L): H 8.543 8.543 7.943 0.600 RESID 121 (N): N 115.130 115.130 118.600 -3.470 RESID 121 (N): H 8.605 8.605 8.011 0.594 RESID 122 (K): N 119.730 119.730 120.556 -0.826 RESID 122 (K): H 7.585 7.585 7.917 -0.332 RESID 123 (I): N 120.980 120.980 117.716 3.264 RESID 123 (I): H 7.385 7.385 8.156 -0.771 RESID 124 (F): N 117.660 117.660 117.051 0.609 RESID 124 (F): H 9.111 9.111 8.201 0.910 RESID 125 (E): N 119.190 119.190 120.161 -0.971 RESID 125 (E): H 8.330 8.330 7.854 0.476 RESID 126 (K): N 121.310 121.310 121.036 0.274 RESID 126 (K): H 8.317 8.317 8.085 0.232 RESID 128 (G): N 110.530 110.530 106.631 3.899 RESID 128 (G): H 7.966 7.966 7.749 0.217 RESID 129 (M): N 124.430 124.430 118.193 6.237 RESID 129 (M): H 8.432 8.432 8.199 0.233 N HA C CA CB H RESID 4 (K): -3.529 ----- ----- ----- ----- 0.655 RESID 5 (E): 4.042 ----- ----- ----- ----- 0.468 RESID 6 (L): 6.543 ----- ----- ----- ----- 0.284 RESID 7 (K): 5.615 ----- ----- ----- ----- 0.180 RESID 8 (F): 11.423 ----- ----- ----- ----- 2.425 RESID 9 (L): -1.192 ----- ----- ----- ----- 1.024 RESID 10 (V): 7.899 ----- ----- ----- ----- 0.133 RESID 11 (V): 9.051 ----- ----- ----- ----- 0.966 RESID 12 (D): 0.264 ----- ----- ----- ----- 0.570 RESID 13 (D): 6.302 ----- ----- ----- ----- 0.995 RESID 15 (S): 11.324 ----- ----- ----- ----- 1.481 RESID 16 (T): 2.900 ----- ----- ----- ----- -1.269 RESID 17 (M): 0.894 ----- ----- ----- ----- -1.530 RESID 18 (R): -3.270 ----- ----- ----- ----- -0.243 RESID 19 (R): -2.450 ----- ----- ----- ----- -0.956 RESID 20 (I): 2.039 ----- ----- ----- ----- -0.499 RESID 21 (V): -0.786 ----- ----- ----- ----- 0.311 RESID 22 (R): 0.118 ----- ----- ----- ----- 0.538 RESID 24 (L): 2.839 ----- ----- ----- ----- 0.502 RESID 26 (K): 0.524 ----- ----- ----- ----- -0.026 RESID 27 (E): 3.387 ----- ----- ----- ----- -0.485 RESID 28 (L): 0.060 ----- ----- ----- ----- -0.731 RESID 29 (G): 23.821 ----- ----- ----- ----- 0.088 RESID 30 (F): 0.985 ----- ----- ----- ----- 0.751 RESID 31 (N): -4.677 ----- ----- ----- ----- -0.446 RESID 33 (V): 7.129 ----- ----- ----- ----- -1.200 RESID 34 (E): 7.365 ----- ----- ----- ----- 1.394 RESID 36 (A): -6.862 ----- ----- ----- ----- 0.613 RESID 37 (E): -10.171 ----- ----- ----- ----- 0.558 RESID 38 (D): 13.901 ----- ----- ----- ----- -0.792 RESID 39 (G): 15.960 ----- ----- ----- ----- 0.415 RESID 40 (V): 2.972 ----- ----- ----- ----- -0.040 RESID 41 (D): 2.286 ----- ----- ----- ----- 0.179 RESID 42 (A): -5.922 ----- ----- ----- ----- 0.977 RESID 43 (L): -1.762 ----- ----- ----- ----- 0.617 RESID 46 (L): -2.313 ----- ----- ----- ----- 0.626 RESID 47 (Q): -1.811 ----- ----- ----- ----- -0.204 RESID 48 (A): -2.264 ----- ----- ----- ----- -0.657 RESID 49 (G): 17.627 ----- ----- ----- ----- -0.613 RESID 50 (G): 14.968 ----- ----- ----- ----- -0.143 RESID 51 (Y): -2.297 ----- ----- ----- ----- -0.181 RESID 52 (G): 23.055 ----- ----- ----- ----- 1.675 RESID 53 (F): 0.930 ----- ----- ----- ----- -0.358 RESID 54 (V): 5.940 ----- ----- ----- ----- 0.196 RESID 55 (I): 9.396 ----- ----- ----- ----- 1.089 RESID 56 (S): -1.934 ----- ----- ----- ----- 0.834 RESID 57 (D): 11.557 ----- ----- ----- ----- 1.571 RESID 59 (N): -4.122 ----- ----- ----- ----- 0.203 RESID 62 (N): -7.079 ----- ----- ----- ----- 0.741 RESID 63 (M): 3.342 ----- ----- ----- ----- 0.536 RESID 64 (D): 6.927 ----- ----- ----- ----- 0.143 RESID 66 (L): -0.200 ----- ----- ----- ----- -0.813 RESID 67 (E): -4.965 ----- ----- ----- ----- -0.099 RESID 68 (L): 5.206 ----- ----- ----- ----- 0.303 RESID 69 (L): -0.414 ----- ----- ----- ----- 0.568 RESID 70 (K): -4.160 ----- ----- ----- ----- -0.163 RESID 71 (T): 3.341 ----- ----- ----- ----- 0.221 RESID 72 (I): 2.967 ----- ----- ----- ----- 0.989 RESID 73 (R): -5.453 ----- ----- ----- ----- -0.245 RESID 74 (A): -3.599 ----- ----- ----- ----- -0.953 RESID 75 (D): 1.276 ----- ----- ----- ----- -0.411 RESID 76 (G): 5.472 ----- ----- ----- ----- 0.505 RESID 77 (A): 2.487 ----- ----- ----- ----- 0.751 RESID 78 (M): -1.150 ----- ----- ----- ----- 0.399 RESID 79 (S): -1.050 ----- ----- ----- ----- -0.030 RESID 80 (A): 1.298 ----- ----- ----- ----- 0.197 RESID 81 (L): 3.651 ----- ----- ----- ----- 0.430 RESID 83 (V): -5.123 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.952 ----- ----- ----- ----- 1.207 RESID 85 (M): 10.472 ----- ----- ----- ----- -0.691 RESID 86 (V): 2.172 ----- ----- ----- ----- 1.564 RESID 87 (T): 2.033 ----- ----- ----- ----- 0.078 RESID 88 (A): 3.001 ----- ----- ----- ----- 1.081 RESID 90 (A): 6.041 ----- ----- ----- ----- 1.334 RESID 91 (K): 2.066 ----- ----- ----- ----- -0.789 RESID 93 (E): -3.192 ----- ----- ----- ----- 1.258 RESID 94 (N): -3.785 ----- ----- ----- ----- -1.266 RESID 95 (I): -1.281 ----- ----- ----- ----- -0.598 RESID 96 (I): -3.213 ----- ----- ----- ----- 0.052 RESID 97 (A): -2.266 ----- ----- ----- ----- -0.477 RESID 98 (A): -3.809 ----- ----- ----- ----- 0.258 RESID 100 (Q): -1.039 ----- ----- ----- ----- 1.305 RESID 101 (A): -4.167 ----- ----- ----- ----- -0.236 RESID 103 (A): 3.025 ----- ----- ----- ----- 0.593 RESID 104 (S): -0.216 ----- ----- ----- ----- 1.548 RESID 105 (G): 17.989 ----- ----- ----- ----- -0.205 RESID 106 (Y): 0.574 ----- ----- ----- ----- 0.529 RESID 108 (V): 10.425 ----- ----- ----- ----- 0.096 RESID 109 (K): 3.509 ----- ----- ----- ----- 0.722 RESID 112 (T): 16.981 ----- ----- ----- ----- -0.377 RESID 113 (A): -6.843 ----- ----- ----- ----- 0.428 RESID 114 (A): -2.739 ----- ----- ----- ----- -0.012 RESID 116 (L): -3.431 ----- ----- ----- ----- 0.258 RESID 117 (E): 0.276 ----- ----- ----- ----- 0.683 RESID 118 (E): -3.740 ----- ----- ----- ----- -0.735 RESID 120 (L): -2.366 ----- ----- ----- ----- 0.600 RESID 121 (N): -3.470 ----- ----- ----- ----- 0.594 RESID 122 (K): -0.826 ----- ----- ----- ----- -0.332 RESID 123 (I): 3.264 ----- ----- ----- ----- -0.771 RESID 124 (F): 0.609 ----- ----- ----- ----- 0.910 RESID 125 (E): -0.971 ----- ----- ----- ----- 0.476 RESID 126 (K): 0.274 ----- ----- ----- ----- 0.232 RESID 128 (G): 3.899 ----- ----- ----- ----- 0.217 RESID 129 (M): 6.237 ----- ----- ----- ----- 0.233 DATA CS_STAT_INFO N RMS: 6.904 ppm Count: 105 Average Difference: -2.290 +/- 6.544 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.767 ppm Count: 105 Average Difference: -0.232 +/- 0.735 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 123.121 -1.731 RESID 3 (D): H 8.589 8.589 8.396 0.193 RESID 4 (K): N 122.470 122.470 127.395 -4.925 RESID 4 (K): H 8.529 8.529 8.838 -0.309 RESID 5 (E): N 119.020 119.020 116.820 2.200 RESID 5 (E): H 8.702 8.702 7.790 0.912 RESID 6 (L): N 124.230 124.230 120.734 3.496 RESID 6 (L): H 7.530 7.530 8.346 -0.816 RESID 7 (K): N 126.090 126.090 119.352 6.738 RESID 7 (K): H 8.486 8.486 7.525 0.961 RESID 8 (F): N 128.540 128.540 116.424 12.116 RESID 8 (F): H 9.206 9.206 7.537 1.669 RESID 9 (L): N 121.920 121.920 122.194 -0.274 RESID 9 (L): H 8.827 8.827 7.921 0.906 RESID 10 (V): N 127.280 127.280 119.111 8.169 RESID 10 (V): H 8.983 8.983 8.985 -0.002 RESID 11 (V): N 127.250 127.250 119.431 7.819 RESID 11 (V): H 9.251 9.251 8.525 0.726 RESID 12 (D): N 123.770 123.770 124.253 -0.483 RESID 12 (D): H 8.144 8.144 7.676 0.468 RESID 13 (D): N 124.940 124.940 119.141 5.799 RESID 13 (D): H 9.709 9.709 8.939 0.770 RESID 15 (S): N 126.800 126.800 116.124 10.676 RESID 15 (S): H 9.493 9.493 8.032 1.461 RESID 16 (T): N 116.700 116.700 114.412 2.288 RESID 16 (T): H 7.372 7.372 8.533 -1.161 RESID 17 (M): N 119.000 119.000 118.071 0.929 RESID 17 (M): H 6.326 6.326 7.813 -1.487 RESID 18 (R): N 116.670 116.670 119.920 -3.250 RESID 18 (R): H 7.515 7.515 7.738 -0.223 RESID 19 (R): N 116.980 116.980 119.427 -2.447 RESID 19 (R): H 7.638 7.638 8.573 -0.935 RESID 20 (I): N 120.790 120.790 118.740 2.050 RESID 20 (I): H 7.789 7.789 8.268 -0.479 RESID 21 (V): N 119.340 119.340 120.118 -0.778 RESID 21 (V): H 8.389 8.389 8.071 0.318 RESID 22 (R): N 119.430 119.430 119.315 0.115 RESID 22 (R): H 8.622 8.622 8.079 0.543 RESID 24 (L): N 123.390 123.390 120.556 2.834 RESID 24 (L): H 8.490 8.490 7.986 0.504 RESID 26 (K): N 120.620 120.620 120.093 0.527 RESID 26 (K): H 7.932 7.932 7.951 -0.019 RESID 27 (E): N 122.290 122.290 118.894 3.396 RESID 27 (E): H 7.985 7.985 8.462 -0.477 RESID 28 (L): N 117.210 117.210 117.137 0.073 RESID 28 (L): H 7.431 7.431 8.150 -0.719 RESID 29 (G): N 128.170 128.170 104.358 23.812 RESID 29 (G): H 7.735 7.735 7.642 0.093 RESID 30 (F): N 121.140 121.140 120.167 0.973 RESID 30 (F): H 8.188 8.188 7.429 0.759 RESID 31 (N): N 118.220 118.220 122.966 -4.746 RESID 31 (N): H 8.305 8.305 8.606 -0.301 RESID 33 (V): N 122.030 122.030 114.886 7.144 RESID 33 (V): H 7.522 7.522 8.721 -1.199 RESID 34 (E): N 126.880 126.880 119.525 7.355 RESID 34 (E): H 9.124 9.124 7.728 1.396 RESID 36 (A): N 120.500 120.500 126.145 -5.645 RESID 36 (A): H 8.878 8.878 8.079 0.799 RESID 37 (E): N 117.420 117.420 127.605 -10.185 RESID 37 (E): H 9.476 9.476 8.921 0.555 RESID 38 (D): N 131.500 131.500 117.487 14.013 RESID 38 (D): H 7.450 7.450 8.120 -0.670 RESID 39 (G): N 124.390 124.390 108.346 16.044 RESID 39 (G): H 8.148 8.148 7.765 0.383 RESID 40 (V): N 122.620 122.620 119.954 2.666 RESID 40 (V): H 7.962 7.962 8.062 -0.100 RESID 41 (D): N 121.110 121.110 119.009 2.101 RESID 41 (D): H 8.518 8.518 8.304 0.214 RESID 42 (A): N 116.970 116.970 122.776 -5.806 RESID 42 (A): H 8.337 8.337 7.334 1.003 RESID 43 (L): N 118.280 118.280 120.032 -1.752 RESID 43 (L): H 8.121 8.121 7.501 0.620 RESID 46 (L): N 118.530 118.530 120.593 -2.063 RESID 46 (L): H 8.748 8.748 8.072 0.676 RESID 47 (Q): N 116.820 116.820 118.631 -1.811 RESID 47 (Q): H 7.865 7.865 8.063 -0.198 RESID 48 (A): N 120.460 120.460 122.735 -2.275 RESID 48 (A): H 7.611 7.611 8.268 -0.657 RESID 49 (G): N 126.280 126.280 108.644 17.636 RESID 49 (G): H 7.574 7.574 8.187 -0.613 RESID 50 (G): N 125.810 125.810 110.910 14.900 RESID 50 (G): H 8.367 8.367 8.463 -0.096 RESID 51 (Y): N 118.740 118.740 121.036 -2.296 RESID 51 (Y): H 8.126 8.126 8.294 -0.168 RESID 52 (G): N 128.900 128.900 105.948 22.952 RESID 52 (G): H 9.556 9.556 7.929 1.627 RESID 53 (F): N 121.380 121.380 120.702 0.678 RESID 53 (F): H 7.527 7.527 7.991 -0.464 RESID 54 (V): N 127.150 127.150 121.457 5.693 RESID 54 (V): H 8.246 8.246 8.187 0.059 RESID 55 (I): N 128.130 128.130 118.488 9.642 RESID 55 (I): H 9.235 9.235 8.376 0.859 RESID 56 (S): N 118.200 118.200 118.870 -0.670 RESID 56 (S): H 8.678 8.678 8.274 0.404 RESID 57 (D): N 127.290 127.290 118.842 8.448 RESID 57 (D): H 8.412 8.412 7.847 0.565 RESID 59 (N): N 116.980 116.980 120.756 -3.776 RESID 59 (N): H 8.716 8.716 8.296 0.420 RESID 62 (N): N 112.140 112.140 118.795 -6.655 RESID 62 (N): H 8.598 8.598 7.812 0.786 RESID 63 (M): N 122.950 122.950 119.884 3.066 RESID 63 (M): H 9.192 9.192 8.588 0.604 RESID 64 (D): N 126.540 126.540 119.683 6.857 RESID 64 (D): H 8.518 8.518 8.417 0.101 RESID 66 (L): N 121.870 121.870 122.906 -1.036 RESID 66 (L): H 7.733 7.733 8.443 -0.710 RESID 67 (E): N 119.470 119.470 124.455 -4.985 RESID 67 (E): H 8.085 8.085 8.214 -0.129 RESID 68 (L): N 123.910 123.910 118.863 5.047 RESID 68 (L): H 8.299 8.299 8.057 0.242 RESID 69 (L): N 120.640 120.640 121.050 -0.410 RESID 69 (L): H 8.249 8.249 7.674 0.575 RESID 70 (K): N 116.080 116.080 120.219 -4.139 RESID 70 (K): H 8.400 8.400 8.564 -0.164 RESID 71 (T): N 117.490 117.490 114.153 3.337 RESID 71 (T): H 8.028 8.028 7.804 0.224 RESID 72 (I): N 123.640 123.640 120.637 3.003 RESID 72 (I): H 8.459 8.459 7.479 0.980 RESID 73 (R): N 113.350 113.350 118.800 -5.450 RESID 73 (R): H 8.112 8.112 8.353 -0.241 RESID 74 (A): N 118.900 118.900 122.504 -3.604 RESID 74 (A): H 7.286 7.286 8.243 -0.957 RESID 75 (D): N 121.870 121.870 120.587 1.283 RESID 75 (D): H 7.399 7.399 7.809 -0.410 RESID 76 (G): N 112.230 112.230 106.763 5.467 RESID 76 (G): H 8.728 8.728 8.221 0.507 RESID 77 (A): N 121.970 121.970 119.496 2.474 RESID 77 (A): H 8.558 8.558 7.808 0.750 RESID 78 (M): N 116.180 116.180 117.349 -1.169 RESID 78 (M): H 8.477 8.477 8.077 0.400 RESID 79 (S): N 112.910 112.910 113.958 -1.048 RESID 79 (S): H 7.436 7.436 7.467 -0.031 RESID 80 (A): N 123.080 123.080 121.774 1.306 RESID 80 (A): H 8.246 8.246 8.048 0.198 RESID 81 (L): N 124.130 124.130 120.483 3.647 RESID 81 (L): H 7.816 7.816 7.386 0.430 RESID 83 (V): N 118.860 118.860 123.972 -5.112 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.493 14.957 RESID 84 (L): H 9.135 9.135 7.926 1.209 RESID 85 (M): N 124.080 124.080 113.609 10.471 RESID 85 (M): H 7.855 7.855 8.545 -0.690 RESID 86 (V): N 124.810 124.810 122.642 2.168 RESID 86 (V): H 9.198 9.198 7.634 1.564 RESID 87 (T): N 116.560 116.560 114.514 2.046 RESID 87 (T): H 8.715 8.715 8.633 0.082 RESID 88 (A): N 125.460 125.460 122.460 3.000 RESID 88 (A): H 8.807 8.807 7.721 1.086 RESID 90 (A): N 129.990 129.990 123.944 6.046 RESID 90 (A): H 9.090 9.090 7.750 1.340 RESID 91 (K): N 121.030 121.030 118.968 2.062 RESID 91 (K): H 7.197 7.197 7.979 -0.782 RESID 93 (E): N 116.280 116.280 119.450 -3.170 RESID 93 (E): H 9.648 9.648 8.384 1.264 RESID 94 (N): N 117.030 117.030 120.807 -3.777 RESID 94 (N): H 7.116 7.116 8.374 -1.258 RESID 95 (I): N 121.110 121.110 122.380 -1.270 RESID 95 (I): H 7.546 7.546 8.128 -0.582 RESID 96 (I): N 117.160 117.160 120.358 -3.198 RESID 96 (I): H 8.172 8.172 8.113 0.059 RESID 97 (A): N 120.060 120.060 122.295 -2.235 RESID 97 (A): H 7.541 7.541 8.003 -0.462 RESID 98 (A): N 119.150 119.150 122.953 -3.803 RESID 98 (A): H 8.524 8.524 8.246 0.278 RESID 100 (Q): N 118.210 118.210 119.251 -1.041 RESID 100 (Q): H 8.974 8.974 7.661 1.313 RESID 101 (A): N 117.990 117.990 122.126 -4.136 RESID 101 (A): H 7.624 7.624 7.844 -0.220 RESID 103 (A): N 123.640 123.640 120.697 2.943 RESID 103 (A): H 8.726 8.726 8.168 0.558 RESID 104 (S): N 115.000 115.000 115.256 -0.256 RESID 104 (S): H 9.114 9.114 7.589 1.525 RESID 105 (G): N 125.250 125.250 107.294 17.956 RESID 105 (G): H 7.442 7.442 7.658 -0.216 RESID 106 (Y): N 118.860 118.860 118.464 0.396 RESID 106 (Y): H 8.524 8.524 8.268 0.256 RESID 108 (V): N 127.360 127.360 116.948 10.412 RESID 108 (V): H 8.089 8.089 7.995 0.094 RESID 109 (K): N 123.480 123.480 120.000 3.480 RESID 109 (K): H 8.376 8.376 7.695 0.681 RESID 112 (T): N 130.470 130.470 113.473 16.997 RESID 112 (T): H 7.916 7.916 8.288 -0.372 RESID 113 (A): N 122.650 122.650 129.501 -6.851 RESID 113 (A): H 9.188 9.188 8.760 0.428 RESID 114 (A): N 118.690 118.690 121.423 -2.733 RESID 114 (A): H 8.212 8.212 8.224 -0.012 RESID 116 (L): N 121.770 121.770 125.130 -3.360 RESID 116 (L): H 8.235 8.235 7.957 0.278 RESID 117 (E): N 119.060 119.060 118.777 0.283 RESID 117 (E): H 8.857 8.857 8.173 0.684 RESID 118 (E): N 117.750 117.750 121.481 -3.731 RESID 118 (E): H 7.670 7.670 8.402 -0.732 RESID 120 (L): N 118.400 118.400 120.673 -2.273 RESID 120 (L): H 8.543 8.543 7.974 0.569 RESID 121 (N): N 115.130 115.130 118.587 -3.457 RESID 121 (N): H 8.605 8.605 8.009 0.596 RESID 122 (K): N 119.730 119.730 120.557 -0.827 RESID 122 (K): H 7.585 7.585 7.914 -0.329 RESID 123 (I): N 120.980 120.980 117.717 3.263 RESID 123 (I): H 7.385 7.385 8.155 -0.770 RESID 124 (F): N 117.660 117.660 117.062 0.598 RESID 124 (F): H 9.111 9.111 8.198 0.913 RESID 125 (E): N 119.190 119.190 120.152 -0.962 RESID 125 (E): H 8.330 8.330 7.854 0.476 RESID 126 (K): N 121.310 121.310 121.040 0.270 RESID 126 (K): H 8.317 8.317 8.088 0.229 RESID 128 (G): N 110.530 110.530 106.629 3.901 RESID 128 (G): H 7.966 7.966 7.746 0.220 RESID 129 (M): N 124.430 124.430 118.166 6.264 RESID 129 (M): H 8.432 8.432 8.185 0.247 N HA C CA CB H RESID 4 (K): -4.925 ----- ----- ----- ----- -0.309 RESID 5 (E): 2.200 ----- ----- ----- ----- 0.912 RESID 6 (L): 3.496 ----- ----- ----- ----- -0.816 RESID 7 (K): 6.738 ----- ----- ----- ----- 0.961 RESID 8 (F): 12.116 ----- ----- ----- ----- 1.669 RESID 9 (L): -0.274 ----- ----- ----- ----- 0.906 RESID 10 (V): 8.169 ----- ----- ----- ----- -0.002 RESID 11 (V): 7.819 ----- ----- ----- ----- 0.726 RESID 12 (D): -0.483 ----- ----- ----- ----- 0.468 RESID 13 (D): 5.799 ----- ----- ----- ----- 0.770 RESID 15 (S): 10.676 ----- ----- ----- ----- 1.461 RESID 16 (T): 2.288 ----- ----- ----- ----- -1.161 RESID 17 (M): 0.929 ----- ----- ----- ----- -1.487 RESID 18 (R): -3.250 ----- ----- ----- ----- -0.223 RESID 19 (R): -2.447 ----- ----- ----- ----- -0.935 RESID 20 (I): 2.050 ----- ----- ----- ----- -0.479 RESID 21 (V): -0.778 ----- ----- ----- ----- 0.318 RESID 22 (R): 0.115 ----- ----- ----- ----- 0.543 RESID 24 (L): 2.834 ----- ----- ----- ----- 0.504 RESID 26 (K): 0.527 ----- ----- ----- ----- -0.019 RESID 27 (E): 3.396 ----- ----- ----- ----- -0.477 RESID 28 (L): 0.073 ----- ----- ----- ----- -0.719 RESID 29 (G): 23.812 ----- ----- ----- ----- 0.093 RESID 30 (F): 0.973 ----- ----- ----- ----- 0.759 RESID 31 (N): -4.746 ----- ----- ----- ----- -0.301 RESID 33 (V): 7.144 ----- ----- ----- ----- -1.199 RESID 34 (E): 7.355 ----- ----- ----- ----- 1.396 RESID 36 (A): -5.645 ----- ----- ----- ----- 0.799 RESID 37 (E): -10.185 ----- ----- ----- ----- 0.555 RESID 38 (D): 14.013 ----- ----- ----- ----- -0.670 RESID 39 (G): 16.044 ----- ----- ----- ----- 0.383 RESID 40 (V): 2.666 ----- ----- ----- ----- -0.100 RESID 41 (D): 2.101 ----- ----- ----- ----- 0.214 RESID 42 (A): -5.806 ----- ----- ----- ----- 1.003 RESID 43 (L): -1.752 ----- ----- ----- ----- 0.620 RESID 46 (L): -2.063 ----- ----- ----- ----- 0.676 RESID 47 (Q): -1.811 ----- ----- ----- ----- -0.198 RESID 48 (A): -2.275 ----- ----- ----- ----- -0.657 RESID 49 (G): 17.636 ----- ----- ----- ----- -0.613 RESID 50 (G): 14.900 ----- ----- ----- ----- -0.096 RESID 51 (Y): -2.296 ----- ----- ----- ----- -0.168 RESID 52 (G): 22.952 ----- ----- ----- ----- 1.627 RESID 53 (F): 0.678 ----- ----- ----- ----- -0.464 RESID 54 (V): 5.693 ----- ----- ----- ----- 0.059 RESID 55 (I): 9.642 ----- ----- ----- ----- 0.859 RESID 56 (S): -0.670 ----- ----- ----- ----- 0.404 RESID 57 (D): 8.448 ----- ----- ----- ----- 0.565 RESID 59 (N): -3.776 ----- ----- ----- ----- 0.420 RESID 62 (N): -6.655 ----- ----- ----- ----- 0.786 RESID 63 (M): 3.066 ----- ----- ----- ----- 0.604 RESID 64 (D): 6.857 ----- ----- ----- ----- 0.101 RESID 66 (L): -1.036 ----- ----- ----- ----- -0.710 RESID 67 (E): -4.985 ----- ----- ----- ----- -0.129 RESID 68 (L): 5.047 ----- ----- ----- ----- 0.242 RESID 69 (L): -0.410 ----- ----- ----- ----- 0.575 RESID 70 (K): -4.139 ----- ----- ----- ----- -0.164 RESID 71 (T): 3.337 ----- ----- ----- ----- 0.224 RESID 72 (I): 3.003 ----- ----- ----- ----- 0.980 RESID 73 (R): -5.450 ----- ----- ----- ----- -0.241 RESID 74 (A): -3.604 ----- ----- ----- ----- -0.957 RESID 75 (D): 1.283 ----- ----- ----- ----- -0.410 RESID 76 (G): 5.467 ----- ----- ----- ----- 0.507 RESID 77 (A): 2.474 ----- ----- ----- ----- 0.750 RESID 78 (M): -1.169 ----- ----- ----- ----- 0.400 RESID 79 (S): -1.048 ----- ----- ----- ----- -0.031 RESID 80 (A): 1.306 ----- ----- ----- ----- 0.198 RESID 81 (L): 3.647 ----- ----- ----- ----- 0.430 RESID 83 (V): -5.112 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.957 ----- ----- ----- ----- 1.209 RESID 85 (M): 10.471 ----- ----- ----- ----- -0.690 RESID 86 (V): 2.168 ----- ----- ----- ----- 1.564 RESID 87 (T): 2.046 ----- ----- ----- ----- 0.082 RESID 88 (A): 3.000 ----- ----- ----- ----- 1.086 RESID 90 (A): 6.046 ----- ----- ----- ----- 1.340 RESID 91 (K): 2.062 ----- ----- ----- ----- -0.782 RESID 93 (E): -3.170 ----- ----- ----- ----- 1.264 RESID 94 (N): -3.777 ----- ----- ----- ----- -1.258 RESID 95 (I): -1.270 ----- ----- ----- ----- -0.582 RESID 96 (I): -3.198 ----- ----- ----- ----- 0.059 RESID 97 (A): -2.235 ----- ----- ----- ----- -0.462 RESID 98 (A): -3.803 ----- ----- ----- ----- 0.278 RESID 100 (Q): -1.041 ----- ----- ----- ----- 1.313 RESID 101 (A): -4.136 ----- ----- ----- ----- -0.220 RESID 103 (A): 2.943 ----- ----- ----- ----- 0.558 RESID 104 (S): -0.256 ----- ----- ----- ----- 1.525 RESID 105 (G): 17.956 ----- ----- ----- ----- -0.216 RESID 106 (Y): 0.396 ----- ----- ----- ----- 0.256 RESID 108 (V): 10.412 ----- ----- ----- ----- 0.094 RESID 109 (K): 3.480 ----- ----- ----- ----- 0.681 RESID 112 (T): 16.997 ----- ----- ----- ----- -0.372 RESID 113 (A): -6.851 ----- ----- ----- ----- 0.428 RESID 114 (A): -2.733 ----- ----- ----- ----- -0.012 RESID 116 (L): -3.360 ----- ----- ----- ----- 0.278 RESID 117 (E): 0.283 ----- ----- ----- ----- 0.684 RESID 118 (E): -3.731 ----- ----- ----- ----- -0.732 RESID 120 (L): -2.273 ----- ----- ----- ----- 0.569 RESID 121 (N): -3.457 ----- ----- ----- ----- 0.596 RESID 122 (K): -0.827 ----- ----- ----- ----- -0.329 RESID 123 (I): 3.263 ----- ----- ----- ----- -0.770 RESID 124 (F): 0.598 ----- ----- ----- ----- 0.913 RESID 125 (E): -0.962 ----- ----- ----- ----- 0.476 RESID 126 (K): 0.270 ----- ----- ----- ----- 0.229 RESID 128 (G): 3.901 ----- ----- ----- ----- 0.220 RESID 129 (M): 6.264 ----- ----- ----- ----- 0.247 DATA CS_STAT_INFO N RMS: 6.808 ppm Count: 105 Average Difference: -2.197 +/- 6.475 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 105 Average Difference: -0.196 +/- 0.701 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 122.304 -0.914 RESID 3 (D): H 8.589 8.589 8.696 -0.107 RESID 4 (K): N 122.470 122.470 116.903 5.567 RESID 4 (K): H 8.529 8.529 7.967 0.562 RESID 5 (E): N 119.020 119.020 120.883 -1.863 RESID 5 (E): H 8.702 8.702 8.357 0.345 RESID 6 (L): N 124.230 124.230 119.221 5.009 RESID 6 (L): H 7.530 7.530 7.486 0.044 RESID 7 (K): N 126.090 126.090 121.980 4.110 RESID 7 (K): H 8.486 8.486 7.903 0.583 RESID 8 (F): N 128.540 128.540 115.582 12.958 RESID 8 (F): H 9.206 9.206 7.666 1.540 RESID 9 (L): N 121.920 121.920 121.820 0.100 RESID 9 (L): H 8.827 8.827 7.955 0.872 RESID 10 (V): N 127.280 127.280 120.496 6.784 RESID 10 (V): H 8.983 8.983 8.661 0.322 RESID 11 (V): N 127.250 127.250 119.762 7.488 RESID 11 (V): H 9.251 9.251 8.461 0.790 RESID 12 (D): N 123.770 123.770 124.251 -0.481 RESID 12 (D): H 8.144 8.144 7.675 0.469 RESID 13 (D): N 124.940 124.940 118.586 6.354 RESID 13 (D): H 9.709 9.709 8.752 0.957 RESID 15 (S): N 126.800 126.800 115.611 11.189 RESID 15 (S): H 9.493 9.493 8.118 1.375 RESID 16 (T): N 116.700 116.700 114.512 2.188 RESID 16 (T): H 7.372 7.372 8.599 -1.227 RESID 17 (M): N 119.000 119.000 118.103 0.897 RESID 17 (M): H 6.326 6.326 7.856 -1.530 RESID 18 (R): N 116.670 116.670 119.943 -3.273 RESID 18 (R): H 7.515 7.515 7.763 -0.248 RESID 19 (R): N 116.980 116.980 119.441 -2.461 RESID 19 (R): H 7.638 7.638 8.599 -0.961 RESID 20 (I): N 120.790 120.790 118.765 2.025 RESID 20 (I): H 7.789 7.789 8.292 -0.503 RESID 21 (V): N 119.340 119.340 120.131 -0.791 RESID 21 (V): H 8.389 8.389 8.081 0.308 RESID 22 (R): N 119.430 119.430 119.311 0.119 RESID 22 (R): H 8.622 8.622 8.086 0.536 RESID 24 (L): N 123.390 123.390 120.572 2.818 RESID 24 (L): H 8.490 8.490 7.991 0.499 RESID 26 (K): N 120.620 120.620 120.100 0.520 RESID 26 (K): H 7.932 7.932 7.958 -0.026 RESID 27 (E): N 122.290 122.290 118.899 3.391 RESID 27 (E): H 7.985 7.985 8.464 -0.479 RESID 28 (L): N 117.210 117.210 117.135 0.075 RESID 28 (L): H 7.431 7.431 8.158 -0.727 RESID 29 (G): N 128.170 128.170 104.353 23.817 RESID 29 (G): H 7.735 7.735 7.647 0.088 RESID 30 (F): N 121.140 121.140 119.928 1.212 RESID 30 (F): H 8.188 8.188 7.410 0.778 RESID 31 (N): N 118.220 118.220 122.944 -4.724 RESID 31 (N): H 8.305 8.305 8.608 -0.303 RESID 33 (V): N 122.030 122.030 114.885 7.145 RESID 33 (V): H 7.522 7.522 8.723 -1.201 RESID 34 (E): N 126.880 126.880 119.519 7.361 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 126.541 -6.041 RESID 36 (A): H 8.878 8.878 8.077 0.801 RESID 37 (E): N 117.420 117.420 127.600 -10.180 RESID 37 (E): H 9.476 9.476 8.922 0.554 RESID 38 (D): N 131.500 131.500 117.581 13.919 RESID 38 (D): H 7.450 7.450 8.231 -0.781 RESID 39 (G): N 124.390 124.390 108.324 16.066 RESID 39 (G): H 8.148 8.148 7.762 0.386 RESID 40 (V): N 122.620 122.620 119.684 2.936 RESID 40 (V): H 7.962 7.962 8.022 -0.060 RESID 41 (D): N 121.110 121.110 119.189 1.921 RESID 41 (D): H 8.518 8.518 8.302 0.216 RESID 42 (A): N 116.970 116.970 122.779 -5.809 RESID 42 (A): H 8.337 8.337 7.323 1.014 RESID 43 (L): N 118.280 118.280 120.039 -1.759 RESID 43 (L): H 8.121 8.121 7.502 0.619 RESID 46 (L): N 118.530 118.530 120.525 -1.995 RESID 46 (L): H 8.748 8.748 8.086 0.662 RESID 47 (Q): N 116.820 116.820 118.644 -1.824 RESID 47 (Q): H 7.865 7.865 8.072 -0.207 RESID 48 (A): N 120.460 120.460 122.728 -2.268 RESID 48 (A): H 7.611 7.611 8.265 -0.654 RESID 49 (G): N 126.280 126.280 108.648 17.632 RESID 49 (G): H 7.574 7.574 8.187 -0.613 RESID 50 (G): N 125.810 125.810 111.016 14.794 RESID 50 (G): H 8.367 8.367 8.502 -0.135 RESID 51 (Y): N 118.740 118.740 121.019 -2.279 RESID 51 (Y): H 8.126 8.126 8.296 -0.170 RESID 52 (G): N 128.900 128.900 105.876 23.024 RESID 52 (G): H 9.556 9.556 7.890 1.666 RESID 53 (F): N 121.380 121.380 120.535 0.845 RESID 53 (F): H 7.527 7.527 7.900 -0.373 RESID 54 (V): N 127.150 127.150 121.191 5.959 RESID 54 (V): H 8.246 8.246 8.016 0.230 RESID 55 (I): N 128.130 128.130 118.762 9.368 RESID 55 (I): H 9.235 9.235 8.180 1.055 RESID 56 (S): N 118.200 118.200 119.592 -1.392 RESID 56 (S): H 8.678 8.678 7.842 0.836 RESID 57 (D): N 127.290 127.290 116.677 10.613 RESID 57 (D): H 8.412 8.412 7.174 1.238 RESID 59 (N): N 116.980 116.980 119.619 -2.639 RESID 59 (N): H 8.716 8.716 8.449 0.267 RESID 62 (N): N 112.140 112.140 118.787 -6.647 RESID 62 (N): H 8.598 8.598 7.798 0.800 RESID 63 (M): N 122.950 122.950 119.842 3.108 RESID 63 (M): H 9.192 9.192 8.575 0.617 RESID 64 (D): N 126.540 126.540 118.765 7.775 RESID 64 (D): H 8.518 8.518 8.317 0.201 RESID 66 (L): N 121.870 121.870 122.871 -1.001 RESID 66 (L): H 7.733 7.733 8.470 -0.737 RESID 67 (E): N 119.470 119.470 124.454 -4.984 RESID 67 (E): H 8.085 8.085 8.207 -0.122 RESID 68 (L): N 123.910 123.910 118.947 4.963 RESID 68 (L): H 8.299 8.299 8.031 0.268 RESID 69 (L): N 120.640 120.640 121.052 -0.412 RESID 69 (L): H 8.249 8.249 7.682 0.567 RESID 70 (K): N 116.080 116.080 120.341 -4.261 RESID 70 (K): H 8.400 8.400 8.541 -0.141 RESID 71 (T): N 117.490 117.490 113.840 3.650 RESID 71 (T): H 8.028 8.028 7.743 0.285 RESID 72 (I): N 123.640 123.640 120.544 3.096 RESID 72 (I): H 8.459 8.459 7.522 0.937 RESID 73 (R): N 113.350 113.350 118.809 -5.459 RESID 73 (R): H 8.112 8.112 8.361 -0.249 RESID 74 (A): N 118.900 118.900 122.505 -3.605 RESID 74 (A): H 7.286 7.286 8.238 -0.952 RESID 75 (D): N 121.870 121.870 120.594 1.276 RESID 75 (D): H 7.399 7.399 7.809 -0.410 RESID 76 (G): N 112.230 112.230 106.767 5.463 RESID 76 (G): H 8.728 8.728 8.219 0.509 RESID 77 (A): N 121.970 121.970 119.491 2.479 RESID 77 (A): H 8.558 8.558 7.804 0.754 RESID 78 (M): N 116.180 116.180 117.359 -1.179 RESID 78 (M): H 8.477 8.477 8.076 0.401 RESID 79 (S): N 112.910 112.910 113.945 -1.035 RESID 79 (S): H 7.436 7.436 7.466 -0.030 RESID 80 (A): N 123.080 123.080 121.777 1.303 RESID 80 (A): H 8.246 8.246 8.047 0.199 RESID 81 (L): N 124.130 124.130 120.474 3.656 RESID 81 (L): H 7.816 7.816 7.387 0.429 RESID 83 (V): N 118.860 118.860 123.997 -5.137 RESID 83 (V): H 7.731 7.731 8.567 -0.836 RESID 84 (L): N 130.450 130.450 115.493 14.957 RESID 84 (L): H 9.135 9.135 7.927 1.208 RESID 85 (M): N 124.080 124.080 113.603 10.477 RESID 85 (M): H 7.855 7.855 8.545 -0.690 RESID 86 (V): N 124.810 124.810 122.643 2.167 RESID 86 (V): H 9.198 9.198 7.637 1.561 RESID 87 (T): N 116.560 116.560 114.521 2.039 RESID 87 (T): H 8.715 8.715 8.637 0.078 RESID 88 (A): N 125.460 125.460 122.468 2.992 RESID 88 (A): H 8.807 8.807 7.724 1.083 RESID 90 (A): N 129.990 129.990 123.953 6.037 RESID 90 (A): H 9.090 9.090 7.754 1.336 RESID 91 (K): N 121.030 121.030 118.977 2.053 RESID 91 (K): H 7.197 7.197 7.983 -0.786 RESID 93 (E): N 116.280 116.280 119.466 -3.186 RESID 93 (E): H 9.648 9.648 8.396 1.252 RESID 94 (N): N 117.030 117.030 120.828 -3.798 RESID 94 (N): H 7.116 7.116 8.385 -1.269 RESID 95 (I): N 121.110 121.110 122.393 -1.283 RESID 95 (I): H 7.546 7.546 8.142 -0.596 RESID 96 (I): N 117.160 117.160 120.363 -3.203 RESID 96 (I): H 8.172 8.172 8.120 0.052 RESID 97 (A): N 120.060 120.060 122.323 -2.263 RESID 97 (A): H 7.541 7.541 8.016 -0.475 RESID 98 (A): N 119.150 119.150 122.968 -3.818 RESID 98 (A): H 8.524 8.524 8.269 0.255 RESID 100 (Q): N 118.210 118.210 119.266 -1.056 RESID 100 (Q): H 8.974 8.974 7.677 1.297 RESID 101 (A): N 117.990 117.990 122.166 -4.176 RESID 101 (A): H 7.624 7.624 7.872 -0.248 RESID 103 (A): N 123.640 123.640 120.681 2.959 RESID 103 (A): H 8.726 8.726 8.169 0.557 RESID 104 (S): N 115.000 115.000 115.266 -0.266 RESID 104 (S): H 9.114 9.114 7.601 1.513 RESID 105 (G): N 125.250 125.250 107.294 17.956 RESID 105 (G): H 7.442 7.442 7.703 -0.261 RESID 106 (Y): N 118.860 118.860 118.347 0.513 RESID 106 (Y): H 8.524 8.524 8.106 0.418 RESID 108 (V): N 127.360 127.360 116.949 10.411 RESID 108 (V): H 8.089 8.089 7.986 0.103 RESID 109 (K): N 123.480 123.480 119.969 3.511 RESID 109 (K): H 8.376 8.376 7.660 0.716 RESID 112 (T): N 130.470 130.470 113.486 16.984 RESID 112 (T): H 7.916 7.916 8.296 -0.380 RESID 113 (A): N 122.650 122.650 129.500 -6.850 RESID 113 (A): H 9.188 9.188 8.758 0.430 RESID 114 (A): N 118.690 118.690 121.411 -2.721 RESID 114 (A): H 8.212 8.212 8.225 -0.013 RESID 116 (L): N 121.770 121.770 125.189 -3.419 RESID 116 (L): H 8.235 8.235 7.976 0.259 RESID 117 (E): N 119.060 119.060 118.780 0.280 RESID 117 (E): H 8.857 8.857 8.176 0.681 RESID 118 (E): N 117.750 117.750 121.489 -3.739 RESID 118 (E): H 7.670 7.670 8.401 -0.731 RESID 120 (L): N 118.400 118.400 120.774 -2.374 RESID 120 (L): H 8.543 8.543 7.941 0.602 RESID 121 (N): N 115.130 115.130 118.586 -3.456 RESID 121 (N): H 8.605 8.605 8.006 0.599 RESID 122 (K): N 119.730 119.730 120.559 -0.829 RESID 122 (K): H 7.585 7.585 7.915 -0.330 RESID 123 (I): N 120.980 120.980 117.723 3.257 RESID 123 (I): H 7.385 7.385 8.155 -0.769 RESID 124 (F): N 117.660 117.660 117.040 0.620 RESID 124 (F): H 9.111 9.111 8.185 0.926 RESID 125 (E): N 119.190 119.190 120.153 -0.963 RESID 125 (E): H 8.330 8.330 7.856 0.474 RESID 126 (K): N 121.310 121.310 121.033 0.277 RESID 126 (K): H 8.317 8.317 8.087 0.230 RESID 128 (G): N 110.530 110.530 106.630 3.900 RESID 128 (G): H 7.966 7.966 7.746 0.220 RESID 129 (M): N 124.430 124.430 117.772 6.658 RESID 129 (M): H 8.432 8.432 8.152 0.280 N HA C CA CB H RESID 4 (K): 5.567 ----- ----- ----- ----- 0.562 RESID 5 (E): -1.863 ----- ----- ----- ----- 0.345 RESID 6 (L): 5.009 ----- ----- ----- ----- 0.044 RESID 7 (K): 4.110 ----- ----- ----- ----- 0.583 RESID 8 (F): 12.958 ----- ----- ----- ----- 1.540 RESID 9 (L): 0.100 ----- ----- ----- ----- 0.872 RESID 10 (V): 6.784 ----- ----- ----- ----- 0.322 RESID 11 (V): 7.488 ----- ----- ----- ----- 0.790 RESID 12 (D): -0.481 ----- ----- ----- ----- 0.469 RESID 13 (D): 6.354 ----- ----- ----- ----- 0.957 RESID 15 (S): 11.189 ----- ----- ----- ----- 1.375 RESID 16 (T): 2.188 ----- ----- ----- ----- -1.227 RESID 17 (M): 0.897 ----- ----- ----- ----- -1.530 RESID 18 (R): -3.273 ----- ----- ----- ----- -0.248 RESID 19 (R): -2.461 ----- ----- ----- ----- -0.961 RESID 20 (I): 2.025 ----- ----- ----- ----- -0.503 RESID 21 (V): -0.791 ----- ----- ----- ----- 0.308 RESID 22 (R): 0.119 ----- ----- ----- ----- 0.536 RESID 24 (L): 2.818 ----- ----- ----- ----- 0.499 RESID 26 (K): 0.520 ----- ----- ----- ----- -0.026 RESID 27 (E): 3.391 ----- ----- ----- ----- -0.479 RESID 28 (L): 0.075 ----- ----- ----- ----- -0.727 RESID 29 (G): 23.817 ----- ----- ----- ----- 0.088 RESID 30 (F): 1.212 ----- ----- ----- ----- 0.778 RESID 31 (N): -4.724 ----- ----- ----- ----- -0.303 RESID 33 (V): 7.145 ----- ----- ----- ----- -1.201 RESID 34 (E): 7.361 ----- ----- ----- ----- 1.395 RESID 36 (A): -6.041 ----- ----- ----- ----- 0.801 RESID 37 (E): -10.180 ----- ----- ----- ----- 0.554 RESID 38 (D): 13.919 ----- ----- ----- ----- -0.781 RESID 39 (G): 16.066 ----- ----- ----- ----- 0.386 RESID 40 (V): 2.936 ----- ----- ----- ----- -0.060 RESID 41 (D): 1.921 ----- ----- ----- ----- 0.216 RESID 42 (A): -5.809 ----- ----- ----- ----- 1.014 RESID 43 (L): -1.759 ----- ----- ----- ----- 0.619 RESID 46 (L): -1.995 ----- ----- ----- ----- 0.662 RESID 47 (Q): -1.824 ----- ----- ----- ----- -0.207 RESID 48 (A): -2.268 ----- ----- ----- ----- -0.654 RESID 49 (G): 17.632 ----- ----- ----- ----- -0.613 RESID 50 (G): 14.794 ----- ----- ----- ----- -0.135 RESID 51 (Y): -2.279 ----- ----- ----- ----- -0.170 RESID 52 (G): 23.024 ----- ----- ----- ----- 1.666 RESID 53 (F): 0.845 ----- ----- ----- ----- -0.373 RESID 54 (V): 5.959 ----- ----- ----- ----- 0.230 RESID 55 (I): 9.368 ----- ----- ----- ----- 1.055 RESID 56 (S): -1.392 ----- ----- ----- ----- 0.836 RESID 57 (D): 10.613 ----- ----- ----- ----- 1.238 RESID 59 (N): -2.639 ----- ----- ----- ----- 0.267 RESID 62 (N): -6.647 ----- ----- ----- ----- 0.800 RESID 63 (M): 3.108 ----- ----- ----- ----- 0.617 RESID 64 (D): 7.775 ----- ----- ----- ----- 0.201 RESID 66 (L): -1.001 ----- ----- ----- ----- -0.737 RESID 67 (E): -4.984 ----- ----- ----- ----- -0.122 RESID 68 (L): 4.963 ----- ----- ----- ----- 0.268 RESID 69 (L): -0.412 ----- ----- ----- ----- 0.567 RESID 70 (K): -4.261 ----- ----- ----- ----- -0.141 RESID 71 (T): 3.650 ----- ----- ----- ----- 0.285 RESID 72 (I): 3.096 ----- ----- ----- ----- 0.937 RESID 73 (R): -5.459 ----- ----- ----- ----- -0.249 RESID 74 (A): -3.605 ----- ----- ----- ----- -0.952 RESID 75 (D): 1.276 ----- ----- ----- ----- -0.410 RESID 76 (G): 5.463 ----- ----- ----- ----- 0.509 RESID 77 (A): 2.479 ----- ----- ----- ----- 0.754 RESID 78 (M): -1.179 ----- ----- ----- ----- 0.401 RESID 79 (S): -1.035 ----- ----- ----- ----- -0.030 RESID 80 (A): 1.303 ----- ----- ----- ----- 0.199 RESID 81 (L): 3.656 ----- ----- ----- ----- 0.429 RESID 83 (V): -5.137 ----- ----- ----- ----- -0.836 RESID 84 (L): 14.957 ----- ----- ----- ----- 1.208 RESID 85 (M): 10.477 ----- ----- ----- ----- -0.690 RESID 86 (V): 2.167 ----- ----- ----- ----- 1.561 RESID 87 (T): 2.039 ----- ----- ----- ----- 0.078 RESID 88 (A): 2.992 ----- ----- ----- ----- 1.083 RESID 90 (A): 6.037 ----- ----- ----- ----- 1.336 RESID 91 (K): 2.053 ----- ----- ----- ----- -0.786 RESID 93 (E): -3.186 ----- ----- ----- ----- 1.252 RESID 94 (N): -3.798 ----- ----- ----- ----- -1.269 RESID 95 (I): -1.283 ----- ----- ----- ----- -0.596 RESID 96 (I): -3.203 ----- ----- ----- ----- 0.052 RESID 97 (A): -2.263 ----- ----- ----- ----- -0.475 RESID 98 (A): -3.818 ----- ----- ----- ----- 0.255 RESID 100 (Q): -1.056 ----- ----- ----- ----- 1.297 RESID 101 (A): -4.176 ----- ----- ----- ----- -0.248 RESID 103 (A): 2.959 ----- ----- ----- ----- 0.557 RESID 104 (S): -0.266 ----- ----- ----- ----- 1.513 RESID 105 (G): 17.956 ----- ----- ----- ----- -0.261 RESID 106 (Y): 0.513 ----- ----- ----- ----- 0.418 RESID 108 (V): 10.411 ----- ----- ----- ----- 0.103 RESID 109 (K): 3.511 ----- ----- ----- ----- 0.716 RESID 112 (T): 16.984 ----- ----- ----- ----- -0.380 RESID 113 (A): -6.850 ----- ----- ----- ----- 0.430 RESID 114 (A): -2.721 ----- ----- ----- ----- -0.013 RESID 116 (L): -3.419 ----- ----- ----- ----- 0.259 RESID 117 (E): 0.280 ----- ----- ----- ----- 0.681 RESID 118 (E): -3.739 ----- ----- ----- ----- -0.731 RESID 120 (L): -2.374 ----- ----- ----- ----- 0.602 RESID 121 (N): -3.456 ----- ----- ----- ----- 0.599 RESID 122 (K): -0.829 ----- ----- ----- ----- -0.330 RESID 123 (I): 3.257 ----- ----- ----- ----- -0.769 RESID 124 (F): 0.620 ----- ----- ----- ----- 0.926 RESID 125 (E): -0.963 ----- ----- ----- ----- 0.474 RESID 126 (K): 0.277 ----- ----- ----- ----- 0.230 RESID 128 (G): 3.900 ----- ----- ----- ----- 0.220 RESID 129 (M): 6.658 ----- ----- ----- ----- 0.280 DATA CS_STAT_INFO N RMS: 6.851 ppm Count: 105 Average Difference: -2.297 +/- 6.485 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 105 Average Difference: -0.217 +/- 0.702 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 120.506 0.884 RESID 3 (D): H 8.589 8.589 8.129 0.460 RESID 4 (K): N 122.470 122.470 119.088 3.382 RESID 4 (K): H 8.529 8.529 8.461 0.068 RESID 5 (E): N 119.020 119.020 114.531 4.489 RESID 5 (E): H 8.702 8.702 7.712 0.990 RESID 6 (L): N 124.230 124.230 122.380 1.850 RESID 6 (L): H 7.530 7.530 6.727 0.803 RESID 7 (K): N 126.090 126.090 120.683 5.407 RESID 7 (K): H 8.486 8.486 8.041 0.445 RESID 8 (F): N 128.540 128.540 116.887 11.653 RESID 8 (F): H 9.206 9.206 7.172 2.034 RESID 9 (L): N 121.920 121.920 121.598 0.322 RESID 9 (L): H 8.827 8.827 7.362 1.465 RESID 10 (V): N 127.280 127.280 119.816 7.464 RESID 10 (V): H 8.983 8.983 8.729 0.254 RESID 11 (V): N 127.250 127.250 120.352 6.898 RESID 11 (V): H 9.251 9.251 8.280 0.971 RESID 12 (D): N 123.770 123.770 123.933 -0.163 RESID 12 (D): H 8.144 8.144 7.596 0.548 RESID 13 (D): N 124.940 124.940 118.642 6.298 RESID 13 (D): H 9.709 9.709 8.755 0.954 RESID 15 (S): N 126.800 126.800 115.919 10.881 RESID 15 (S): H 9.493 9.493 8.063 1.430 RESID 16 (T): N 116.700 116.700 114.435 2.265 RESID 16 (T): H 7.372 7.372 8.562 -1.190 RESID 17 (M): N 119.000 119.000 118.078 0.922 RESID 17 (M): H 6.326 6.326 7.830 -1.504 RESID 18 (R): N 116.670 116.670 119.924 -3.254 RESID 18 (R): H 7.515 7.515 7.746 -0.231 RESID 19 (R): N 116.980 116.980 119.434 -2.454 RESID 19 (R): H 7.638 7.638 8.575 -0.937 RESID 20 (I): N 120.790 120.790 118.746 2.044 RESID 20 (I): H 7.789 7.789 8.271 -0.482 RESID 21 (V): N 119.340 119.340 120.120 -0.780 RESID 21 (V): H 8.389 8.389 8.070 0.319 RESID 22 (R): N 119.430 119.430 119.305 0.125 RESID 22 (R): H 8.622 8.622 8.077 0.545 RESID 24 (L): N 123.390 123.390 120.554 2.836 RESID 24 (L): H 8.490 8.490 7.985 0.505 RESID 26 (K): N 120.620 120.620 120.098 0.522 RESID 26 (K): H 7.932 7.932 7.958 -0.026 RESID 27 (E): N 122.290 122.290 118.900 3.390 RESID 27 (E): H 7.985 7.985 8.462 -0.477 RESID 28 (L): N 117.210 117.210 117.130 0.080 RESID 28 (L): H 7.431 7.431 8.156 -0.725 RESID 29 (G): N 128.170 128.170 104.359 23.811 RESID 29 (G): H 7.735 7.735 7.645 0.090 RESID 30 (F): N 121.140 121.140 120.133 1.007 RESID 30 (F): H 8.188 8.188 7.429 0.759 RESID 31 (N): N 118.220 118.220 122.962 -4.742 RESID 31 (N): H 8.305 8.305 8.605 -0.300 RESID 33 (V): N 122.030 122.030 114.897 7.133 RESID 33 (V): H 7.522 7.522 8.723 -1.201 RESID 34 (E): N 126.880 126.880 119.511 7.369 RESID 34 (E): H 9.124 9.124 7.728 1.396 RESID 36 (A): N 120.500 120.500 126.102 -5.602 RESID 36 (A): H 8.878 8.878 8.076 0.802 RESID 37 (E): N 117.420 117.420 127.607 -10.187 RESID 37 (E): H 9.476 9.476 8.919 0.557 RESID 38 (D): N 131.500 131.500 117.615 13.885 RESID 38 (D): H 7.450 7.450 8.224 -0.774 RESID 39 (G): N 124.390 124.390 108.158 16.232 RESID 39 (G): H 8.148 8.148 7.778 0.370 RESID 40 (V): N 122.620 122.620 119.544 3.076 RESID 40 (V): H 7.962 7.962 8.097 -0.135 RESID 41 (D): N 121.110 121.110 119.625 1.485 RESID 41 (D): H 8.518 8.518 8.350 0.168 RESID 42 (A): N 116.970 116.970 122.787 -5.817 RESID 42 (A): H 8.337 8.337 7.330 1.007 RESID 43 (L): N 118.280 118.280 120.040 -1.760 RESID 43 (L): H 8.121 8.121 7.504 0.617 RESID 46 (L): N 118.530 118.530 120.369 -1.839 RESID 46 (L): H 8.748 8.748 8.074 0.674 RESID 47 (Q): N 116.820 116.820 118.639 -1.819 RESID 47 (Q): H 7.865 7.865 8.072 -0.207 RESID 48 (A): N 120.460 120.460 122.742 -2.282 RESID 48 (A): H 7.611 7.611 8.272 -0.661 RESID 49 (G): N 126.280 126.280 108.663 17.617 RESID 49 (G): H 7.574 7.574 8.198 -0.624 RESID 50 (G): N 125.810 125.810 110.921 14.889 RESID 50 (G): H 8.367 8.367 8.492 -0.124 RESID 51 (Y): N 118.740 118.740 121.061 -2.321 RESID 51 (Y): H 8.126 8.126 8.322 -0.196 RESID 52 (G): N 128.900 128.900 105.956 22.944 RESID 52 (G): H 9.556 9.556 7.937 1.619 RESID 53 (F): N 121.380 121.380 120.720 0.660 RESID 53 (F): H 7.527 7.527 8.057 -0.530 RESID 54 (V): N 127.150 127.150 121.544 5.606 RESID 54 (V): H 8.246 8.246 8.303 -0.057 RESID 55 (I): N 128.130 128.130 118.755 9.375 RESID 55 (I): H 9.235 9.235 8.194 1.040 RESID 56 (S): N 118.200 118.200 119.418 -1.218 RESID 56 (S): H 8.678 8.678 7.776 0.902 RESID 57 (D): N 127.290 127.290 116.611 10.679 RESID 57 (D): H 8.412 8.412 6.937 1.475 RESID 59 (N): N 116.980 116.980 120.257 -3.277 RESID 59 (N): H 8.716 8.716 7.990 0.726 RESID 62 (N): N 112.140 112.140 118.217 -6.077 RESID 62 (N): H 8.598 8.598 7.780 0.818 RESID 63 (M): N 122.950 122.950 119.020 3.930 RESID 63 (M): H 9.192 9.192 8.721 0.471 RESID 64 (D): N 126.540 126.540 120.409 6.131 RESID 64 (D): H 8.518 8.518 8.443 0.075 RESID 66 (L): N 121.870 121.870 123.050 -1.180 RESID 66 (L): H 7.733 7.733 8.409 -0.676 RESID 67 (E): N 119.470 119.470 124.465 -4.995 RESID 67 (E): H 8.085 8.085 8.214 -0.129 RESID 68 (L): N 123.910 123.910 118.657 5.253 RESID 68 (L): H 8.299 8.299 7.994 0.305 RESID 69 (L): N 120.640 120.640 121.058 -0.418 RESID 69 (L): H 8.249 8.249 7.681 0.568 RESID 70 (K): N 116.080 116.080 120.265 -4.185 RESID 70 (K): H 8.400 8.400 8.530 -0.130 RESID 71 (T): N 117.490 117.490 114.077 3.413 RESID 71 (T): H 8.028 8.028 7.741 0.287 RESID 72 (I): N 123.640 123.640 120.547 3.093 RESID 72 (I): H 8.459 8.459 7.514 0.945 RESID 73 (R): N 113.350 113.350 118.798 -5.448 RESID 73 (R): H 8.112 8.112 8.357 -0.245 RESID 74 (A): N 118.900 118.900 122.510 -3.610 RESID 74 (A): H 7.286 7.286 8.245 -0.959 RESID 75 (D): N 121.870 121.870 120.590 1.280 RESID 75 (D): H 7.399 7.399 7.810 -0.411 RESID 76 (G): N 112.230 112.230 106.760 5.470 RESID 76 (G): H 8.728 8.728 8.221 0.507 RESID 77 (A): N 121.970 121.970 119.484 2.486 RESID 77 (A): H 8.558 8.558 7.808 0.750 RESID 78 (M): N 116.180 116.180 117.353 -1.173 RESID 78 (M): H 8.477 8.477 8.078 0.399 RESID 79 (S): N 112.910 112.910 113.964 -1.054 RESID 79 (S): H 7.436 7.436 7.468 -0.032 RESID 80 (A): N 123.080 123.080 121.779 1.301 RESID 80 (A): H 8.246 8.246 8.049 0.197 RESID 81 (L): N 124.130 124.130 120.484 3.646 RESID 81 (L): H 7.816 7.816 7.388 0.428 RESID 83 (V): N 118.860 118.860 123.995 -5.135 RESID 83 (V): H 7.731 7.731 8.566 -0.835 RESID 84 (L): N 130.450 130.450 115.469 14.981 RESID 84 (L): H 9.135 9.135 7.927 1.208 RESID 85 (M): N 124.080 124.080 113.588 10.492 RESID 85 (M): H 7.855 7.855 8.544 -0.689 RESID 86 (V): N 124.810 124.810 122.644 2.166 RESID 86 (V): H 9.198 9.198 7.634 1.564 RESID 87 (T): N 116.560 116.560 114.526 2.034 RESID 87 (T): H 8.715 8.715 8.633 0.082 RESID 88 (A): N 125.460 125.460 122.458 3.002 RESID 88 (A): H 8.807 8.807 7.722 1.085 RESID 90 (A): N 129.990 129.990 123.945 6.045 RESID 90 (A): H 9.090 9.090 7.751 1.339 RESID 91 (K): N 121.030 121.030 118.976 2.054 RESID 91 (K): H 7.197 7.197 7.978 -0.781 RESID 93 (E): N 116.280 116.280 119.462 -3.182 RESID 93 (E): H 9.648 9.648 8.387 1.261 RESID 94 (N): N 117.030 117.030 120.803 -3.773 RESID 94 (N): H 7.116 7.116 8.379 -1.263 RESID 95 (I): N 121.110 121.110 122.391 -1.281 RESID 95 (I): H 7.546 7.546 8.133 -0.587 RESID 96 (I): N 117.160 117.160 120.356 -3.196 RESID 96 (I): H 8.172 8.172 8.116 0.056 RESID 97 (A): N 120.060 120.060 122.302 -2.242 RESID 97 (A): H 7.541 7.541 8.000 -0.459 RESID 98 (A): N 119.150 119.150 122.952 -3.802 RESID 98 (A): H 8.524 8.524 8.248 0.276 RESID 100 (Q): N 118.210 118.210 119.241 -1.031 RESID 100 (Q): H 8.974 8.974 7.650 1.324 RESID 101 (A): N 117.990 117.990 122.114 -4.124 RESID 101 (A): H 7.624 7.624 7.832 -0.208 RESID 103 (A): N 123.640 123.640 120.561 3.079 RESID 103 (A): H 8.726 8.726 8.087 0.639 RESID 104 (S): N 115.000 115.000 115.192 -0.192 RESID 104 (S): H 9.114 9.114 7.533 1.581 RESID 105 (G): N 125.250 125.250 107.231 18.019 RESID 105 (G): H 7.442 7.442 7.589 -0.147 RESID 106 (Y): N 118.860 118.860 118.229 0.631 RESID 106 (Y): H 8.524 8.524 7.943 0.581 RESID 108 (V): N 127.360 127.360 116.998 10.362 RESID 108 (V): H 8.089 8.089 8.016 0.073 RESID 109 (K): N 123.480 123.480 120.015 3.465 RESID 109 (K): H 8.376 8.376 7.695 0.681 RESID 112 (T): N 130.470 130.470 113.487 16.983 RESID 112 (T): H 7.916 7.916 8.295 -0.379 RESID 113 (A): N 122.650 122.650 129.504 -6.854 RESID 113 (A): H 9.188 9.188 8.765 0.423 RESID 114 (A): N 118.690 118.690 121.420 -2.730 RESID 114 (A): H 8.212 8.212 8.227 -0.015 RESID 116 (L): N 121.770 121.770 124.737 -2.967 RESID 116 (L): H 8.235 8.235 7.944 0.291 RESID 117 (E): N 119.060 119.060 118.776 0.284 RESID 117 (E): H 8.857 8.857 8.176 0.681 RESID 118 (E): N 117.750 117.750 121.495 -3.745 RESID 118 (E): H 7.670 7.670 8.405 -0.735 RESID 120 (L): N 118.400 118.400 120.765 -2.365 RESID 120 (L): H 8.543 8.543 7.938 0.605 RESID 121 (N): N 115.130 115.130 118.588 -3.458 RESID 121 (N): H 8.605 8.605 8.008 0.597 RESID 122 (K): N 119.730 119.730 120.560 -0.830 RESID 122 (K): H 7.585 7.585 7.916 -0.331 RESID 123 (I): N 120.980 120.980 117.715 3.265 RESID 123 (I): H 7.385 7.385 8.149 -0.764 RESID 124 (F): N 117.660 117.660 117.051 0.609 RESID 124 (F): H 9.111 9.111 8.203 0.908 RESID 125 (E): N 119.190 119.190 120.160 -0.970 RESID 125 (E): H 8.330 8.330 7.853 0.477 RESID 126 (K): N 121.310 121.310 121.030 0.280 RESID 126 (K): H 8.317 8.317 8.088 0.229 RESID 128 (G): N 110.530 110.530 106.625 3.905 RESID 128 (G): H 7.966 7.966 7.745 0.221 RESID 129 (M): N 124.430 124.430 118.171 6.259 RESID 129 (M): H 8.432 8.432 8.186 0.246 N HA C CA CB H RESID 4 (K): 3.382 ----- ----- ----- ----- 0.068 RESID 5 (E): 4.489 ----- ----- ----- ----- 0.990 RESID 6 (L): 1.850 ----- ----- ----- ----- 0.803 RESID 7 (K): 5.407 ----- ----- ----- ----- 0.445 RESID 8 (F): 11.653 ----- ----- ----- ----- 2.034 RESID 9 (L): 0.322 ----- ----- ----- ----- 1.465 RESID 10 (V): 7.464 ----- ----- ----- ----- 0.254 RESID 11 (V): 6.898 ----- ----- ----- ----- 0.971 RESID 12 (D): -0.163 ----- ----- ----- ----- 0.548 RESID 13 (D): 6.298 ----- ----- ----- ----- 0.954 RESID 15 (S): 10.881 ----- ----- ----- ----- 1.430 RESID 16 (T): 2.265 ----- ----- ----- ----- -1.190 RESID 17 (M): 0.922 ----- ----- ----- ----- -1.504 RESID 18 (R): -3.254 ----- ----- ----- ----- -0.231 RESID 19 (R): -2.454 ----- ----- ----- ----- -0.937 RESID 20 (I): 2.044 ----- ----- ----- ----- -0.482 RESID 21 (V): -0.780 ----- ----- ----- ----- 0.319 RESID 22 (R): 0.125 ----- ----- ----- ----- 0.545 RESID 24 (L): 2.836 ----- ----- ----- ----- 0.505 RESID 26 (K): 0.522 ----- ----- ----- ----- -0.026 RESID 27 (E): 3.390 ----- ----- ----- ----- -0.477 RESID 28 (L): 0.080 ----- ----- ----- ----- -0.725 RESID 29 (G): 23.811 ----- ----- ----- ----- 0.090 RESID 30 (F): 1.007 ----- ----- ----- ----- 0.759 RESID 31 (N): -4.742 ----- ----- ----- ----- -0.300 RESID 33 (V): 7.133 ----- ----- ----- ----- -1.201 RESID 34 (E): 7.369 ----- ----- ----- ----- 1.396 RESID 36 (A): -5.602 ----- ----- ----- ----- 0.802 RESID 37 (E): -10.187 ----- ----- ----- ----- 0.557 RESID 38 (D): 13.885 ----- ----- ----- ----- -0.774 RESID 39 (G): 16.232 ----- ----- ----- ----- 0.370 RESID 40 (V): 3.076 ----- ----- ----- ----- -0.135 RESID 41 (D): 1.485 ----- ----- ----- ----- 0.168 RESID 42 (A): -5.817 ----- ----- ----- ----- 1.007 RESID 43 (L): -1.760 ----- ----- ----- ----- 0.617 RESID 46 (L): -1.839 ----- ----- ----- ----- 0.674 RESID 47 (Q): -1.819 ----- ----- ----- ----- -0.207 RESID 48 (A): -2.282 ----- ----- ----- ----- -0.661 RESID 49 (G): 17.617 ----- ----- ----- ----- -0.624 RESID 50 (G): 14.889 ----- ----- ----- ----- -0.124 RESID 51 (Y): -2.321 ----- ----- ----- ----- -0.196 RESID 52 (G): 22.944 ----- ----- ----- ----- 1.619 RESID 53 (F): 0.660 ----- ----- ----- ----- -0.530 RESID 54 (V): 5.606 ----- ----- ----- ----- -0.057 RESID 55 (I): 9.375 ----- ----- ----- ----- 1.040 RESID 56 (S): -1.218 ----- ----- ----- ----- 0.902 RESID 57 (D): 10.679 ----- ----- ----- ----- 1.475 RESID 59 (N): -3.277 ----- ----- ----- ----- 0.726 RESID 62 (N): -6.077 ----- ----- ----- ----- 0.818 RESID 63 (M): 3.930 ----- ----- ----- ----- 0.471 RESID 64 (D): 6.131 ----- ----- ----- ----- 0.075 RESID 66 (L): -1.180 ----- ----- ----- ----- -0.676 RESID 67 (E): -4.995 ----- ----- ----- ----- -0.129 RESID 68 (L): 5.253 ----- ----- ----- ----- 0.305 RESID 69 (L): -0.418 ----- ----- ----- ----- 0.568 RESID 70 (K): -4.185 ----- ----- ----- ----- -0.130 RESID 71 (T): 3.413 ----- ----- ----- ----- 0.287 RESID 72 (I): 3.093 ----- ----- ----- ----- 0.945 RESID 73 (R): -5.448 ----- ----- ----- ----- -0.245 RESID 74 (A): -3.610 ----- ----- ----- ----- -0.959 RESID 75 (D): 1.280 ----- ----- ----- ----- -0.411 RESID 76 (G): 5.470 ----- ----- ----- ----- 0.507 RESID 77 (A): 2.486 ----- ----- ----- ----- 0.750 RESID 78 (M): -1.173 ----- ----- ----- ----- 0.399 RESID 79 (S): -1.054 ----- ----- ----- ----- -0.032 RESID 80 (A): 1.301 ----- ----- ----- ----- 0.197 RESID 81 (L): 3.646 ----- ----- ----- ----- 0.428 RESID 83 (V): -5.135 ----- ----- ----- ----- -0.835 RESID 84 (L): 14.981 ----- ----- ----- ----- 1.208 RESID 85 (M): 10.492 ----- ----- ----- ----- -0.689 RESID 86 (V): 2.166 ----- ----- ----- ----- 1.564 RESID 87 (T): 2.034 ----- ----- ----- ----- 0.082 RESID 88 (A): 3.002 ----- ----- ----- ----- 1.085 RESID 90 (A): 6.045 ----- ----- ----- ----- 1.339 RESID 91 (K): 2.054 ----- ----- ----- ----- -0.781 RESID 93 (E): -3.182 ----- ----- ----- ----- 1.261 RESID 94 (N): -3.773 ----- ----- ----- ----- -1.263 RESID 95 (I): -1.281 ----- ----- ----- ----- -0.587 RESID 96 (I): -3.196 ----- ----- ----- ----- 0.056 RESID 97 (A): -2.242 ----- ----- ----- ----- -0.459 RESID 98 (A): -3.802 ----- ----- ----- ----- 0.276 RESID 100 (Q): -1.031 ----- ----- ----- ----- 1.324 RESID 101 (A): -4.124 ----- ----- ----- ----- -0.208 RESID 103 (A): 3.079 ----- ----- ----- ----- 0.639 RESID 104 (S): -0.192 ----- ----- ----- ----- 1.581 RESID 105 (G): 18.019 ----- ----- ----- ----- -0.147 RESID 106 (Y): 0.631 ----- ----- ----- ----- 0.581 RESID 108 (V): 10.362 ----- ----- ----- ----- 0.073 RESID 109 (K): 3.465 ----- ----- ----- ----- 0.681 RESID 112 (T): 16.983 ----- ----- ----- ----- -0.379 RESID 113 (A): -6.854 ----- ----- ----- ----- 0.423 RESID 114 (A): -2.730 ----- ----- ----- ----- -0.015 RESID 116 (L): -2.967 ----- ----- ----- ----- 0.291 RESID 117 (E): 0.284 ----- ----- ----- ----- 0.681 RESID 118 (E): -3.745 ----- ----- ----- ----- -0.735 RESID 120 (L): -2.365 ----- ----- ----- ----- 0.605 RESID 121 (N): -3.458 ----- ----- ----- ----- 0.597 RESID 122 (K): -0.830 ----- ----- ----- ----- -0.331 RESID 123 (I): 3.265 ----- ----- ----- ----- -0.764 RESID 124 (F): 0.609 ----- ----- ----- ----- 0.908 RESID 125 (E): -0.970 ----- ----- ----- ----- 0.477 RESID 126 (K): 0.280 ----- ----- ----- ----- 0.229 RESID 128 (G): 3.905 ----- ----- ----- ----- 0.221 RESID 129 (M): 6.259 ----- ----- ----- ----- 0.246 DATA CS_STAT_INFO N RMS: 6.793 ppm Count: 105 Average Difference: -2.323 +/- 6.414 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 105 Average Difference: -0.248 +/- 0.732 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (D): N 121.390 121.390 125.109 -3.719 RESID 3 (D): H 8.589 8.589 8.068 0.521 RESID 4 (K): N 122.470 122.470 124.420 -1.950 RESID 4 (K): H 8.529 8.529 8.254 0.275 RESID 5 (E): N 119.020 119.020 118.923 0.097 RESID 5 (E): H 8.702 8.702 8.180 0.522 RESID 6 (L): N 124.230 124.230 122.245 1.985 RESID 6 (L): H 7.530 7.530 6.703 0.827 RESID 7 (K): N 126.090 126.090 122.114 3.976 RESID 7 (K): H 8.486 8.486 7.698 0.788 RESID 8 (F): N 128.540 128.540 116.955 11.585 RESID 8 (F): H 9.206 9.206 7.719 1.487 RESID 9 (L): N 121.920 121.920 122.403 -0.483 RESID 9 (L): H 8.827 8.827 8.107 0.720 RESID 10 (V): N 127.280 127.280 117.713 9.567 RESID 10 (V): H 8.983 8.983 8.558 0.425 RESID 11 (V): N 127.250 127.250 120.719 6.531 RESID 11 (V): H 9.251 9.251 8.427 0.824 RESID 12 (D): N 123.770 123.770 124.301 -0.531 RESID 12 (D): H 8.144 8.144 7.770 0.374 RESID 13 (D): N 124.940 124.940 118.851 6.089 RESID 13 (D): H 9.709 9.709 8.980 0.729 RESID 15 (S): N 126.800 126.800 115.789 11.011 RESID 15 (S): H 9.493 9.493 8.076 1.417 RESID 16 (T): N 116.700 116.700 114.429 2.271 RESID 16 (T): H 7.372 7.372 8.493 -1.121 RESID 17 (M): N 119.000 119.000 118.070 0.930 RESID 17 (M): H 6.326 6.326 7.829 -1.503 RESID 18 (R): N 116.670 116.670 119.928 -3.258 RESID 18 (R): H 7.515 7.515 7.739 -0.224 RESID 19 (R): N 116.980 116.980 119.403 -2.423 RESID 19 (R): H 7.638 7.638 8.559 -0.921 RESID 20 (I): N 120.790 120.790 118.733 2.057 RESID 20 (I): H 7.789 7.789 8.259 -0.470 RESID 21 (V): N 119.340 119.340 120.125 -0.785 RESID 21 (V): H 8.389 8.389 8.069 0.320 RESID 22 (R): N 119.430 119.430 119.308 0.122 RESID 22 (R): H 8.622 8.622 8.072 0.550 RESID 24 (L): N 123.390 123.390 120.562 2.828 RESID 24 (L): H 8.490 8.490 7.985 0.505 RESID 26 (K): N 120.620 120.620 120.098 0.522 RESID 26 (K): H 7.932 7.932 7.953 -0.021 RESID 27 (E): N 122.290 122.290 118.897 3.393 RESID 27 (E): H 7.985 7.985 8.460 -0.475 RESID 28 (L): N 117.210 117.210 117.132 0.078 RESID 28 (L): H 7.431 7.431 8.155 -0.724 RESID 29 (G): N 128.170 128.170 104.351 23.819 RESID 29 (G): H 7.735 7.735 7.642 0.093 RESID 30 (F): N 121.140 121.140 120.159 0.981 RESID 30 (F): H 8.188 8.188 7.430 0.758 RESID 31 (N): N 118.220 118.220 122.888 -4.668 RESID 31 (N): H 8.305 8.305 8.734 -0.429 RESID 33 (V): N 122.030 122.030 114.878 7.152 RESID 33 (V): H 7.522 7.522 8.722 -1.200 RESID 34 (E): N 126.880 126.880 119.517 7.363 RESID 34 (E): H 9.124 9.124 7.729 1.395 RESID 36 (A): N 120.500 120.500 127.339 -6.839 RESID 36 (A): H 8.878 8.878 8.262 0.616 RESID 37 (E): N 117.420 117.420 127.601 -10.181 RESID 37 (E): H 9.476 9.476 8.918 0.558 RESID 38 (D): N 131.500 131.500 117.622 13.878 RESID 38 (D): H 7.450 7.450 8.213 -0.763 RESID 39 (G): N 124.390 124.390 108.037 16.353 RESID 39 (G): H 8.148 8.148 7.760 0.388 RESID 40 (V): N 122.620 122.620 119.759 2.861 RESID 40 (V): H 7.962 7.962 8.050 -0.088 RESID 41 (D): N 121.110 121.110 118.996 2.114 RESID 41 (D): H 8.518 8.518 8.320 0.198 RESID 42 (A): N 116.970 116.970 122.773 -5.803 RESID 42 (A): H 8.337 8.337 7.342 0.995 RESID 43 (L): N 118.280 118.280 120.037 -1.757 RESID 43 (L): H 8.121 8.121 7.500 0.622 RESID 46 (L): N 118.530 118.530 120.431 -1.901 RESID 46 (L): H 8.748 8.748 8.115 0.633 RESID 47 (Q): N 116.820 116.820 118.629 -1.809 RESID 47 (Q): H 7.865 7.865 8.061 -0.196 RESID 48 (A): N 120.460 120.460 122.725 -2.265 RESID 48 (A): H 7.611 7.611 8.259 -0.648 RESID 49 (G): N 126.280 126.280 108.643 17.637 RESID 49 (G): H 7.574 7.574 8.182 -0.608 RESID 50 (G): N 125.810 125.810 110.947 14.863 RESID 50 (G): H 8.367 8.367 8.467 -0.100 RESID 51 (Y): N 118.740 118.740 121.046 -2.306 RESID 51 (Y): H 8.126 8.126 8.300 -0.174 RESID 52 (G): N 128.900 128.900 105.920 22.980 RESID 52 (G): H 9.556 9.556 7.919 1.637 RESID 53 (F): N 121.380 121.380 120.650 0.730 RESID 53 (F): H 7.527 7.527 8.017 -0.490 RESID 54 (V): N 127.150 127.150 121.376 5.774 RESID 54 (V): H 8.246 8.246 8.178 0.068 RESID 55 (I): N 128.130 128.130 118.601 9.529 RESID 55 (I): H 9.235 9.235 8.181 1.054 RESID 56 (S): N 118.200 118.200 119.570 -1.370 RESID 56 (S): H 8.678 8.678 7.867 0.811 RESID 57 (D): N 127.290 127.290 117.547 9.743 RESID 57 (D): H 8.412 8.412 7.165 1.247 RESID 59 (N): N 116.980 116.980 120.430 -3.450 RESID 59 (N): H 8.716 8.716 7.997 0.719 RESID 62 (N): N 112.140 112.140 119.200 -7.060 RESID 62 (N): H 8.598 8.598 7.889 0.709 RESID 63 (M): N 122.950 122.950 119.694 3.256 RESID 63 (M): H 9.192 9.192 8.522 0.670 RESID 64 (D): N 126.540 126.540 119.607 6.933 RESID 64 (D): H 8.518 8.518 8.404 0.114 RESID 66 (L): N 121.870 121.870 122.925 -1.055 RESID 66 (L): H 7.733 7.733 8.425 -0.692 RESID 67 (E): N 119.470 119.470 124.448 -4.978 RESID 67 (E): H 8.085 8.085 8.206 -0.121 RESID 68 (L): N 123.910 123.910 118.760 5.150 RESID 68 (L): H 8.299 8.299 8.040 0.259 RESID 69 (L): N 120.640 120.640 121.039 -0.399 RESID 69 (L): H 8.249 8.249 7.671 0.578 RESID 70 (K): N 116.080 116.080 120.256 -4.176 RESID 70 (K): H 8.400 8.400 8.554 -0.154 RESID 71 (T): N 117.490 117.490 113.978 3.512 RESID 71 (T): H 8.028 8.028 7.780 0.248 RESID 72 (I): N 123.640 123.640 120.594 3.046 RESID 72 (I): H 8.459 8.459 7.500 0.959 RESID 73 (R): N 113.350 113.350 118.797 -5.447 RESID 73 (R): H 8.112 8.112 8.357 -0.245 RESID 74 (A): N 118.900 118.900 122.504 -3.604 RESID 74 (A): H 7.286 7.286 8.232 -0.946 RESID 75 (D): N 121.870 121.870 120.589 1.281 RESID 75 (D): H 7.399 7.399 7.808 -0.409 RESID 76 (G): N 112.230 112.230 106.743 5.487 RESID 76 (G): H 8.728 8.728 8.216 0.512 RESID 77 (A): N 121.970 121.970 119.492 2.478 RESID 77 (A): H 8.558 8.558 7.806 0.752 RESID 78 (M): N 116.180 116.180 117.343 -1.163 RESID 78 (M): H 8.477 8.477 8.074 0.403 RESID 79 (S): N 112.910 112.910 113.961 -1.051 RESID 79 (S): H 7.436 7.436 7.466 -0.030 RESID 80 (A): N 123.080 123.080 121.780 1.300 RESID 80 (A): H 8.246 8.246 8.044 0.202 RESID 81 (L): N 124.130 124.130 120.473 3.657 RESID 81 (L): H 7.816 7.816 7.385 0.431 RESID 83 (V): N 118.860 118.860 123.990 -5.130 RESID 83 (V): H 7.731 7.731 8.565 -0.834 RESID 84 (L): N 130.450 130.450 115.497 14.953 RESID 84 (L): H 9.135 9.135 7.926 1.209 RESID 85 (M): N 124.080 124.080 113.613 10.467 RESID 85 (M): H 7.855 7.855 8.544 -0.689 RESID 86 (V): N 124.810 124.810 122.636 2.174 RESID 86 (V): H 9.198 9.198 7.635 1.563 RESID 87 (T): N 116.560 116.560 114.514 2.046 RESID 87 (T): H 8.715 8.715 8.630 0.085 RESID 88 (A): N 125.460 125.460 122.466 2.994 RESID 88 (A): H 8.807 8.807 7.719 1.088 RESID 90 (A): N 129.990 129.990 123.944 6.046 RESID 90 (A): H 9.090 9.090 7.753 1.337 RESID 91 (K): N 121.030 121.030 118.969 2.061 RESID 91 (K): H 7.197 7.197 7.983 -0.786 RESID 93 (E): N 116.280 116.280 119.460 -3.180 RESID 93 (E): H 9.648 9.648 8.391 1.257 RESID 94 (N): N 117.030 117.030 120.809 -3.779 RESID 94 (N): H 7.116 7.116 8.379 -1.263 RESID 95 (I): N 121.110 121.110 122.385 -1.275 RESID 95 (I): H 7.546 7.546 8.131 -0.585 RESID 96 (I): N 117.160 117.160 120.357 -3.197 RESID 96 (I): H 8.172 8.172 8.114 0.058 RESID 97 (A): N 120.060 120.060 122.313 -2.253 RESID 97 (A): H 7.541 7.541 8.008 -0.467 RESID 98 (A): N 119.150 119.150 122.950 -3.800 RESID 98 (A): H 8.524 8.524 8.249 0.275 RESID 100 (Q): N 118.210 118.210 119.256 -1.046 RESID 100 (Q): H 8.974 8.974 7.669 1.305 RESID 101 (A): N 117.990 117.990 122.154 -4.164 RESID 101 (A): H 7.624 7.624 7.853 -0.229 RESID 103 (A): N 123.640 123.640 120.696 2.944 RESID 103 (A): H 8.726 8.726 8.178 0.547 RESID 104 (S): N 115.000 115.000 115.306 -0.306 RESID 104 (S): H 9.114 9.114 7.635 1.479 RESID 105 (G): N 125.250 125.250 107.434 17.816 RESID 105 (G): H 7.442 7.442 7.781 -0.339 RESID 106 (Y): N 118.860 118.860 118.524 0.336 RESID 106 (Y): H 8.524 8.524 8.299 0.225 RESID 108 (V): N 127.360 127.360 117.020 10.340 RESID 108 (V): H 8.089 8.089 8.100 -0.011 RESID 109 (K): N 123.480 123.480 120.077 3.403 RESID 109 (K): H 8.376 8.376 7.779 0.597 RESID 112 (T): N 130.470 130.470 113.504 16.966 RESID 112 (T): H 7.916 7.916 8.318 -0.402 RESID 113 (A): N 122.650 122.650 129.516 -6.866 RESID 113 (A): H 9.188 9.188 8.777 0.411 RESID 114 (A): N 118.690 118.690 121.420 -2.730 RESID 114 (A): H 8.212 8.212 8.235 -0.023 RESID 116 (L): N 121.770 121.770 125.063 -3.293 RESID 116 (L): H 8.235 8.235 7.871 0.364 RESID 117 (E): N 119.060 119.060 118.784 0.276 RESID 117 (E): H 8.857 8.857 8.180 0.677 RESID 118 (E): N 117.750 117.750 121.484 -3.734 RESID 118 (E): H 7.670 7.670 8.404 -0.734 RESID 120 (L): N 118.400 118.400 120.756 -2.356 RESID 120 (L): H 8.543 8.543 7.939 0.604 RESID 121 (N): N 115.130 115.130 118.590 -3.460 RESID 121 (N): H 8.605 8.605 8.006 0.599 RESID 122 (K): N 119.730 119.730 120.568 -0.838 RESID 122 (K): H 7.585 7.585 7.916 -0.331 RESID 123 (I): N 120.980 120.980 117.705 3.275 RESID 123 (I): H 7.385 7.385 8.149 -0.764 RESID 124 (F): N 117.660 117.660 117.048 0.612 RESID 124 (F): H 9.111 9.111 8.198 0.913 RESID 125 (E): N 119.190 119.190 120.165 -0.975 RESID 125 (E): H 8.330 8.330 7.855 0.475 RESID 126 (K): N 121.310 121.310 121.032 0.278 RESID 126 (K): H 8.317 8.317 8.086 0.231 RESID 128 (G): N 110.530 110.530 106.626 3.904 RESID 128 (G): H 7.966 7.966 7.747 0.219 RESID 129 (M): N 124.430 124.430 118.172 6.258 RESID 129 (M): H 8.432 8.432 8.189 0.243 N HA C CA CB H RESID 4 (K): -1.950 ----- ----- ----- ----- 0.275 RESID 5 (E): 0.097 ----- ----- ----- ----- 0.522 RESID 6 (L): 1.985 ----- ----- ----- ----- 0.827 RESID 7 (K): 3.976 ----- ----- ----- ----- 0.788 RESID 8 (F): 11.585 ----- ----- ----- ----- 1.487 RESID 9 (L): -0.483 ----- ----- ----- ----- 0.720 RESID 10 (V): 9.567 ----- ----- ----- ----- 0.425 RESID 11 (V): 6.531 ----- ----- ----- ----- 0.824 RESID 12 (D): -0.531 ----- ----- ----- ----- 0.374 RESID 13 (D): 6.089 ----- ----- ----- ----- 0.729 RESID 15 (S): 11.011 ----- ----- ----- ----- 1.417 RESID 16 (T): 2.271 ----- ----- ----- ----- -1.121 RESID 17 (M): 0.930 ----- ----- ----- ----- -1.503 RESID 18 (R): -3.258 ----- ----- ----- ----- -0.224 RESID 19 (R): -2.423 ----- ----- ----- ----- -0.921 RESID 20 (I): 2.057 ----- ----- ----- ----- -0.470 RESID 21 (V): -0.785 ----- ----- ----- ----- 0.320 RESID 22 (R): 0.122 ----- ----- ----- ----- 0.550 RESID 24 (L): 2.828 ----- ----- ----- ----- 0.505 RESID 26 (K): 0.522 ----- ----- ----- ----- -0.021 RESID 27 (E): 3.393 ----- ----- ----- ----- -0.475 RESID 28 (L): 0.078 ----- ----- ----- ----- -0.724 RESID 29 (G): 23.819 ----- ----- ----- ----- 0.093 RESID 30 (F): 0.981 ----- ----- ----- ----- 0.758 RESID 31 (N): -4.668 ----- ----- ----- ----- -0.429 RESID 33 (V): 7.152 ----- ----- ----- ----- -1.200 RESID 34 (E): 7.363 ----- ----- ----- ----- 1.395 RESID 36 (A): -6.839 ----- ----- ----- ----- 0.616 RESID 37 (E): -10.181 ----- ----- ----- ----- 0.558 RESID 38 (D): 13.878 ----- ----- ----- ----- -0.763 RESID 39 (G): 16.353 ----- ----- ----- ----- 0.388 RESID 40 (V): 2.861 ----- ----- ----- ----- -0.088 RESID 41 (D): 2.114 ----- ----- ----- ----- 0.198 RESID 42 (A): -5.803 ----- ----- ----- ----- 0.995 RESID 43 (L): -1.757 ----- ----- ----- ----- 0.622 RESID 46 (L): -1.901 ----- ----- ----- ----- 0.633 RESID 47 (Q): -1.809 ----- ----- ----- ----- -0.196 RESID 48 (A): -2.265 ----- ----- ----- ----- -0.648 RESID 49 (G): 17.637 ----- ----- ----- ----- -0.608 RESID 50 (G): 14.863 ----- ----- ----- ----- -0.100 RESID 51 (Y): -2.306 ----- ----- ----- ----- -0.174 RESID 52 (G): 22.980 ----- ----- ----- ----- 1.637 RESID 53 (F): 0.730 ----- ----- ----- ----- -0.490 RESID 54 (V): 5.774 ----- ----- ----- ----- 0.068 RESID 55 (I): 9.529 ----- ----- ----- ----- 1.054 RESID 56 (S): -1.370 ----- ----- ----- ----- 0.811 RESID 57 (D): 9.743 ----- ----- ----- ----- 1.247 RESID 59 (N): -3.450 ----- ----- ----- ----- 0.719 RESID 62 (N): -7.060 ----- ----- ----- ----- 0.709 RESID 63 (M): 3.256 ----- ----- ----- ----- 0.670 RESID 64 (D): 6.933 ----- ----- ----- ----- 0.114 RESID 66 (L): -1.055 ----- ----- ----- ----- -0.692 RESID 67 (E): -4.978 ----- ----- ----- ----- -0.121 RESID 68 (L): 5.150 ----- ----- ----- ----- 0.259 RESID 69 (L): -0.399 ----- ----- ----- ----- 0.578 RESID 70 (K): -4.176 ----- ----- ----- ----- -0.154 RESID 71 (T): 3.512 ----- ----- ----- ----- 0.248 RESID 72 (I): 3.046 ----- ----- ----- ----- 0.959 RESID 73 (R): -5.447 ----- ----- ----- ----- -0.245 RESID 74 (A): -3.604 ----- ----- ----- ----- -0.946 RESID 75 (D): 1.281 ----- ----- ----- ----- -0.409 RESID 76 (G): 5.487 ----- ----- ----- ----- 0.512 RESID 77 (A): 2.478 ----- ----- ----- ----- 0.752 RESID 78 (M): -1.163 ----- ----- ----- ----- 0.403 RESID 79 (S): -1.051 ----- ----- ----- ----- -0.030 RESID 80 (A): 1.300 ----- ----- ----- ----- 0.202 RESID 81 (L): 3.657 ----- ----- ----- ----- 0.431 RESID 83 (V): -5.130 ----- ----- ----- ----- -0.834 RESID 84 (L): 14.953 ----- ----- ----- ----- 1.209 RESID 85 (M): 10.467 ----- ----- ----- ----- -0.689 RESID 86 (V): 2.174 ----- ----- ----- ----- 1.563 RESID 87 (T): 2.046 ----- ----- ----- ----- 0.085 RESID 88 (A): 2.994 ----- ----- ----- ----- 1.088 RESID 90 (A): 6.046 ----- ----- ----- ----- 1.337 RESID 91 (K): 2.061 ----- ----- ----- ----- -0.786 RESID 93 (E): -3.180 ----- ----- ----- ----- 1.257 RESID 94 (N): -3.779 ----- ----- ----- ----- -1.263 RESID 95 (I): -1.275 ----- ----- ----- ----- -0.585 RESID 96 (I): -3.197 ----- ----- ----- ----- 0.058 RESID 97 (A): -2.253 ----- ----- ----- ----- -0.467 RESID 98 (A): -3.800 ----- ----- ----- ----- 0.275 RESID 100 (Q): -1.046 ----- ----- ----- ----- 1.305 RESID 101 (A): -4.164 ----- ----- ----- ----- -0.229 RESID 103 (A): 2.944 ----- ----- ----- ----- 0.547 RESID 104 (S): -0.306 ----- ----- ----- ----- 1.479 RESID 105 (G): 17.816 ----- ----- ----- ----- -0.339 RESID 106 (Y): 0.336 ----- ----- ----- ----- 0.225 RESID 108 (V): 10.340 ----- ----- ----- ----- -0.011 RESID 109 (K): 3.403 ----- ----- ----- ----- 0.597 RESID 112 (T): 16.966 ----- ----- ----- ----- -0.402 RESID 113 (A): -6.866 ----- ----- ----- ----- 0.411 RESID 114 (A): -2.730 ----- ----- ----- ----- -0.023 RESID 116 (L): -3.293 ----- ----- ----- ----- 0.364 RESID 117 (E): 0.276 ----- ----- ----- ----- 0.677 RESID 118 (E): -3.734 ----- ----- ----- ----- -0.734 RESID 120 (L): -2.356 ----- ----- ----- ----- 0.604 RESID 121 (N): -3.460 ----- ----- ----- ----- 0.599 RESID 122 (K): -0.838 ----- ----- ----- ----- -0.331 RESID 123 (I): 3.275 ----- ----- ----- ----- -0.764 RESID 124 (F): 0.612 ----- ----- ----- ----- 0.913 RESID 125 (E): -0.975 ----- ----- ----- ----- 0.475 RESID 126 (K): 0.278 ----- ----- ----- ----- 0.231 RESID 128 (G): 3.904 ----- ----- ----- ----- 0.219 RESID 129 (M): 6.258 ----- ----- ----- ----- 0.243 DATA CS_STAT_INFO N RMS: 6.807 ppm Count: 105 Average Difference: -2.145 +/- 6.491 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 105 Average Difference: -0.223 +/- 0.697 ppm